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Journal articles on the topic 'Group frontier electron density'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Qiu, Xianyang, Yuechao Qi, Dezhou Wei, Faming Zhang, and Chenghang Wang. "Interactions of Acetylene-Derived Thioester Collectors with Gold Surfaces: A First-Principles Study." Minerals 14, no. 3 (2024): 238. http://dx.doi.org/10.3390/min14030238.

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The high reactivity of the acetylene group enables the formation of strong chemical bonds with active sites on mineral surfaces, thereby improving the flotation performance of gold minerals. This study utilized density functional theory (DFT) to analyze the quantum chemical parameters of structure, Mulliken population, and the frontier orbitals of a thioester collector containing an acetylene group, PDEC (prop-2-yn-1-yl diethylcarbamodithioate). PDEC was compared with analogous thioester collectors Z-200 and Al-DECDT. The interaction mechanism of PDEC on the Au(1 1 1) surface was simulated, fo

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Pop, Raluca, Mariana Ştefănut, Adina Căta, Cristian Tănasie, and Mihai Medeleanu. "Ab initio study regarding the evaluation of the antioxidant character of cyanidin, delphinidin and malvidin." Open Chemistry 10, no. 1 (2012): 180–86. http://dx.doi.org/10.2478/s11532-011-0128-1.

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AbstractA theoretical study regarding the evaluation of the antioxidant character of three of the most wide-spread anthocyanidins (cyanidin, delphinidin and malvidin) was carried out at ab initio level. Different parameters (bond dissociation enthalpy, ionization potential, proton affinity, and electron transfer enthalpy) were computed for each OH group of the compounds in order to predict their antioxidant capacity. Several molecular descriptors based on frontier molecular orbital theory (hardness, electrophilicity, frontier charge density) were also calculated, as well as the atomic charges

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3

Xu, Zhang, Guo, Feng, and Tan. "Experimental and Theoretical Studies on the Corrosion Inhibition of Carbon Steel by Two Indazole Derivatives in HCl Medium." Materials 12, no. 8 (2019): 1339. http://dx.doi.org/10.3390/ma12081339.

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In this work, two indazole derivatives, namely 5-aminoindazole (AIA) and 5-nitroindazole (NIA), were investigated as corrosion inhibitors for carbon steel in 1 M HCl solution by experimental and density functional theory (DFT) methods. The electrochemical results indicate that the inhibition ability follows the order of AIA > NIA, which is due to the stronger electron-donating effect of –NH2 of the AIA group than the –NO2 group of NIA. Besides, the frontier orbital theory shows that the AIA exhibits higher reaction activity than NIA, and a more negative adsorption energy for AIA was also ob

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4

Ananda, Sarkar, Kumar Sarkar Bikash, and Dipankar Jana Atish. "DFT based QSAR studies on 2-aziridinyl and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives as an anti-malarial agent." Journal of Indian Chemical Society Vol. 97, No. 9b, Sept 2020 (2020): 1590–95. https://doi.org/10.5281/zenodo.5665069.

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Department of Physics, Acharya Prafulla Chandra College, Kolkata-700 131, India Department of Physics, Mrinalini Datta Mahavidyapith, Birati, Kolkata-700 051, India Department of Physics, Behala College, Parnasree, Kolkata-700 060, India E-mail: adjana2014@gmail.com, atishdipankarjana@yahoo.in Manuscript received online 01 June 2020, accepted 29 August 2020 In the pursuit of better anti-malarial drugs, a quantitative structure-activity relationship (QSAR) studies have been performed on a series of 2-aziridinyl and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives. The d

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Sarkar, Bikash Kumar. "DFT Based QSAR Studies of Phenyl Triazolinones of Protoporphyrinogen Oxidase Inhibitors." Asian Journal of Organic & Medicinal Chemistry 5, no. 4 (2020): 307–11. http://dx.doi.org/10.14233/ajomc.2020.ajomc-p280.

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The quantitative structure activity relationships (QSARs) have been investigated on a series of substituted phenyl triazolinones having protoporphyrinogen oxidase (PPO) inhibition activities. The density functional theory (DFT) method is applied to calculate the quantum chemical descriptors. The derived QSAR model is based on three molecular descriptors namely highest occupied molecular orbital (HOMO) energy, electrophilic group frontier electron density (Fg E) and nucleus independent chemical shift (NICS). The best QSAR model has a square correlation coefficient r2 =0.886 and cross-validated

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6

Wang, Yan, Han Wei Tang, and Guang Hua Nie. "Electronic Structures and Spectral Properties of 4-Thiophene-1,8-Naphthalimide Derivatives." Advanced Materials Research 887-888 (February 2014): 422–25. http://dx.doi.org/10.4028/www.scientific.net/amr.887-888.422.

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The molecular geometries, frontier molecular orbital properties, absorption and emission properties of seven 4-thiophene-1,8-naphthalimide derivatives are studied. The ground state optimized structures are obtained by density functional theory (DFT). The lowest singlet states are studied with the configuration interaction singles (CIS) approach. The transition energies of absorption and emission are obtained using time-dependent density functional theory (TD-DFT). It was found that, the 1,8-naphthalimide derivatives with an electron-donating group on the thiophene ring have enhanced fluorescen

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7

Xu, Zhijie, Xiaoqing Lu, Yuanyuan Li, and Shuxian Wei. "Theoretical Analysis on Heteroleptic Cu(I)-Based Complexes for Dye-Sensitized Solar Cells: Effect of Anchors on Electronic Structure, Spectrum, Excitation, and Intramolecular and Interfacial Electron Transfer." Molecules 25, no. 16 (2020): 3681. http://dx.doi.org/10.3390/molecules25163681.

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Two groups of heteroleptic Cu(I)-based dyes were designed and theoretically investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. Different anchors were integrated into the dye skeleton to shed light on how the type of anchor influenced the electronic structure, absorption spectrum, electron excitation, and intramolecular and interfacial electron transfer of dyes. The results indicated that, compared with other dyes, the dyes with cyanoacrylic acid and nitric acid exhibited more appropriate electron distributions in frontier molecular orbitals (FMOs), lower H

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8

Spiegel, Maciej, Tadeusz Andruniów, and Zbigniew Sroka. "Flavones’ and Flavonols’ Antiradical Structure–Activity Relationship—A Quantum Chemical Study." Antioxidants 9, no. 6 (2020): 461. http://dx.doi.org/10.3390/antiox9060461.

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Flavonoids are known for their antiradical capacity, and this ability is strongly structure-dependent. In this research, the activity of flavones and flavonols in a water solvent was studied with the density functional theory methods. These included examination of flavonoids’ molecular and radical structures with natural bonding orbitals analysis, spin density analysis and frontier molecular orbitals theory. Calculations of determinants were performed: specific, for the three possible mechanisms of action—hydrogen atom transfer (HAT), electron transfer–proton transfer (ETPT) and sequential pro

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9

Yu, Xiangrui, Changjiao Shang, Yunjian Cao, Jingang Cui, and Chaofan Sun. "A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity." Materials 15, no. 8 (2022): 2896. http://dx.doi.org/10.3390/ma15082896.

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To reveal the influence of different substituents on the excited-state intramolecular proton transfer (ESIPT) process and photophysical properties of 4′-N, N-dimethylamino-3-hydroxyflavone (DMA3HF), two novel molecules (DMA3HF-CN and DMA3HF-NH2) were designed by introducing the classical electron-withdrawing group cyano (-CN) and electron-donating group amino (-NH2). The three molecules in the acetonitrile phase were systematically researched by applying the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The excited-state hydrogen bond enhancement mechanism was confir

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10

Dineshkumar, J., S. Subashchandrabose, S. Niaz, and P. Parthiban. "Electronic Transitions, Inter- and Intra-Bond Interactions of an Azabicycle Single Crystal using DFT." Asian Journal of Chemistry 33, no. 10 (2021): 2365–72. http://dx.doi.org/10.14233/ajchem.2021.23334.

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2,4-Diphenyl-3-azabicyclo[3.3.1]nonan-9-one O-benzyloxime (ABN-OBn) was synthesized by modified Mannich condensation, purified by recrystallization and single crystals were grown by slow evaporation from ethanol. The empirical formula of the molecule is C27H28N2O as witnessed by HRMS, elemental analysis and the X-ray diffraction. The crystal belongs to triclinic system (α = 73.640, β = 78.505, γ = 87.078) with P-1 space group. The electronic excited states of ABN-OBn have been calculated using TD-DFT/B3LYP/6-31G(d,p) level of theory, in order to investigate the electronic transitions within th

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Middleton, James R., Mojtaba Ghadiri, and Andrew J. Scott. "Triboelectric Charging Properties of the Functional Groups of Common Pharmaceutical Materials Using Density Functional Theory Calculations." Pharmaceutics 16, no. 3 (2024): 433. http://dx.doi.org/10.3390/pharmaceutics16030433.

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Triboelectrification is a ubiquitous and poorly understood phenomenon in powder processing, particularly for pharmaceutical powders. Charged particles can adhere to vessel walls, causing sheeting; they can also cause agglomeration, threatening the stability of powder formulations, and in extreme cases electrostatic discharges, which present a serious fire and explosion hazard. Triboelectrification is highly sensitive to environmental and material conditions, which makes it very difficult to compare experimental results from different publications. In this work, density functional theory (DFT)

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12

Dhifet, Mondher, Bouzid Gassoumi, Maxim A. Lutoshkin, et al. "Synthesis, X-ray Crystallography, Spectroscopic Characterizations, Density Functional Theory, and Hirshfeld Surface Analyses of a Novel (Carbonato) Picket Fence Iron(III) Complex." Molecules 29, no. 16 (2024): 3722. http://dx.doi.org/10.3390/molecules29163722.

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An Fe(III)-carbonato six-coordinate picket fence porphyrin complex with the formula [K(2,2,2-crypt)][FeIII(TpivPP)(CO3)]·C6H5Cl·3H2O (I) has been synthesized and characterized by UV-Vis and FT-IR spectra. The structure of (carbonato)(α,α,α,α-tetrakis(o-pivalamidophenyl)porphinato)ferrate(III) was also established by XRD. The iron atom is hexa-coordinated by the four nitrogen atoms of the pyrrol rings and the two oxygen atoms of the CO32− group. Complex I, characterized as a ferric high-spin complex (S = 5/2), presented higher Fe-Np (2.105(6) Å) and Fe-PC (0.654(2) Å) distances. Both X-ray mole

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13

Wang, Yuxi, Meng Zhang, Wenzhi Li, Yi Wang, and Panwang Zhou. "Theoretical Investigation on the “ON-OFF” Mechanism of a Fluorescent Probe for Thiophenols: Photoinduced Electron Transfer and Intramolecular Charge Transfer." Molecules 28, no. 19 (2023): 6921. http://dx.doi.org/10.3390/molecules28196921.

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In this study, the sensing mechanism of (2E,4E)-5-(4-(dimethylamino)phenyl)-1-(2-(2,4dinitrophenoxy)phenyl)penta-2,4-dien-1-one (DAPH-DNP) towards thiophenols was investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The DNP group plays an important role in charge transfer excitation. Due to the typical donor-excited photo-induced electron transfer (d-PET) process, DAPH-DNP has fluorescence quenching behavior. After the thiolysis reaction between DAPH-DNP and thiophenol, the hydroxyl group is released, and DAPH is generated with the reaction showing strong fluorescen

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14

Ezhov, Artem V., Fedor Yu Vyal’ba, Kseniya A. Zhdanova та ін. "Synthesis of donor-π-acceptor porphyrins for DSSC: DFT-study, comparison of anchoring mode and effectiveness". Journal of Porphyrins and Phthalocyanines 24, № 04 (2020): 538–47. http://dx.doi.org/10.1142/s1088424619501694.

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In this study two pairs of novel zinc-porphyrin complexes (ZnP1 ZnP2 ZnP3 and ZnP4) were synthesized as sensitizers for DSSC and their photophysical, computational studies and photovoltaic properties were investigated. Structures of proposed dyes are based on a molecular design that relies on donor/[Formula: see text]-bridge/acceptor interactions. Compounds differ by anchoring mode to the titanium dioxide surface: ZnP2 and ZnP4 porphyrins possess carboxyl anchoring groups while ZnP1 and ZnP3 porphyrins have similar structure but without anchors and attached to the surface by isonicotinic acid

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15

Zhang, Zheng-Feng, and Ming-Der Su. "Insights into the Factors Controlling the Origin of Activation Barriers in the [2 + 2] Cycloaddition Reactions of Heavy Imine-like Molecules Featuring a Ge=Group 15 Double Bond with Heterocumulenes." Molecules 30, no. 9 (2025): 1905. https://doi.org/10.3390/molecules30091905.

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The [2 + 2] cycloaddition reactions of the heterocumulene (N=C=N) with the heavy imine-like molecule Ge=G15-Rea (G15 = Group 15 element) were examined using density functional theory (M06-2X-D3/def2-TZVP). The theoretical findings indicate that the doubly bonded Ge=G15 moiety in Ge=G15-Rea (L1L2Ge=G15L3) is characterized by electron-sharing bonding between the triplet L1L2Ge and triplet G15–L3 fragments. All five Ge=G15-based heavy imine analogues readily undergo [2 + 2] cycloaddition reactions with N=C=N. Energy decomposition analysis (EDA–NOCV) suggests that the [2 + 2] cycloaddition reactio

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Oluwatoba, Emmanuel OYENEYIN. "Tuning Electronic and Nonlinear Optical Properties of Chalcone Derivatives-A Density Functional Theory and Time-Dependent Density Functional Theory Investigation." Chemistry Research Journal 4, no. 2 (2019): 65–71. https://doi.org/10.5281/zenodo.13369352.

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Organic π-conjugated materials with excellent nonlinear optical (NLO) properties have attracted great interest owing to different applications in optical limiting technologies. -Br and -NO<sub>2</sub> substituted derivatives of 4-methylsulfanyl chalcone have been reported for their optical limiting applications via the third-order NLO properties. However, some electronic properties and second order NLO responses were not reported. This work therefore is aimed at investigating the electronic properties and molecular first hyperpolarizabilities of the molecules and newly modelled, yet to be s

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Chevrier, Michèle, Alberto Fattori, Laurent Lasser, et al. "In Depth Analysis of Photovoltaic Performance of Chlorophyll Derivative-Based “All Solid-State” Dye-Sensitized Solar Cells." Molecules 25, no. 1 (2020): 198. http://dx.doi.org/10.3390/molecules25010198.

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Chlorophyll a derivatives were integrated in “all solid-state” dye sensitized solar cells (DSSCs) with a mesoporous TiO2 electrode and 2′,2′,7,7′-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene as the hole-transport material. Despite modest power conversion efficiencies (PCEs) between 0.26% and 0.55% achieved for these chlorin dyes, a systematic investigation was carried out in order to elucidate their main limitations. To provide a comprehensive understanding of the parameters (structure, nature of the anchoring group, adsorption …) and their relationship with the PCEs, density fu

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Aracena, Andrés, and Moisés Domínguez. "Computational Quantification of the Zwitterionic/Quinoid Ratio of Phenolate Dyes for Their Solvatochromic Prediction." Molecules 27, no. 24 (2022): 9023. http://dx.doi.org/10.3390/molecules27249023.

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Solvatochromic dyes are utilized in various chemical and biological media as chemical sensors. Unfortunately, there is no simple way to predict the type of solvatochromism based on the structure of the dye alone, which restricts their design and synthesis. The most important family of solvatochromic sensors, pyridinium phenolate dyes, has the strongest solvatochromism. Using a natural population analysis (NPA) of the natural bond orbitals (NBO) of the phenolate group in the frontier molecular orbitals, it is possible to calculate the relative polarity of the ground state and excited state and,

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Hadisaputra, Saprizal, Saprini Hamdiani, and Eka Junaidi. "THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL." ALCHEMY Jurnal Penelitian Kimia 11, no. 2 (2016): 102. http://dx.doi.org/10.20961/alchemy.11.2.710.102-110.

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Corrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH<sub>2, </sub>SH, CHCH<sub>2</sub>, CH<sub>3</sub>, OH, CHO, COOH, F and NO<sub>2</sub> on the corrosion inhibitor of 2-isopropyl-5-methylphenol derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (E<sub>HOMO</sub>), ionization potential (<em>I</em>

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Hadisaputra, Saprizal, Saprini Hamdiani, and Eka Junaidi. "THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL." ALCHEMY Jurnal Penelitian Kimia 11, no. 2 (2016): 102. http://dx.doi.org/10.20961/alchemy.v11i2.710.

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Corrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH<sub>2, </sub>SH, CHCH<sub>2</sub>, CH<sub>3</sub>, OH, CHO, COOH, F and NO<sub>2</sub> on the corrosion inhibitor of 2-isopropyl-5-methylphenol derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (E<sub>HOMO</sub>), ionization potential (<em>I</em>

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Tang, Zhe, Xiaochen Wang, Runze Liu, and Panwang Zhou. "Theoretical Investigations on the Sensing Mechanism of Phenanthroimidazole Fluorescent Probes for the Detection of Selenocysteine." Molecules 27, no. 23 (2022): 8444. http://dx.doi.org/10.3390/molecules27238444.

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The level of selenocysteine (Sec) in the human body is closely related to a variety of pathophysiological states, so it is important to study its fluorescence sensing mechanism for designing efficient fluorescent probes. Herein, we used time-dependent density functional theory to investigate the fluorescence sensing mechanism of phenanthroimidazole derivates A4 and B4 for the detection of Sec, which are proposed to be designed based on excited state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) mechanisms. The calculation results show that the fluorescence que

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Kirkpatrick, James, Brendan McMorrow, David H. P. Turban, et al. "Pushing the frontiers of density functionals by solving the fractional electron problem." Science 374, no. 6573 (2021): 1385–89. http://dx.doi.org/10.1126/science.abj6511.

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Improving DFT with deep learning In the past 30 years, density functional theory (DFT) has emerged as the most widely used electronic structure method to predict the properties of various systems in chemistry, biology, and materials science. Despite a long history of successes, state-of-the-art DFT functionals have crucial limitations. In particular, significant systematic errors are observed for charge densities involving mobile charges and spins. Kirkpatrick et al . developed a framework to train a deep neural network on accurate chemical data and fractional electron constraints (see the Per

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Ezhov, A. V., F. Yu Vyalba, K. A. Zhdanova, A. F. Mironov, K. Yu Zhizhin, and N. A. Bragina. "SYNTHESIS AND PROPERTIES COMPARISON OF MESO-ARYLPORPHYRINS METAL COMPLEXES AS POTENTIAL DYES FOR SOLAR CELLS." Fine Chemical Technologies 13, no. 2 (2018): 21–30. http://dx.doi.org/10.32362/2410-6593-2018-13-2-21-30.

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This work is dedicated to the synthesis of porphyrin metal complexes for creation of dyesensitized solar cells (DSSC). Three different dyes were synthesized - zinc complexes of porphyrins containing alkoxyl substituents: with symmetric structure (Zn-P1), as well as asymmetric (type A3B) with the introduction of a donor (Zn-P2) or an acceptor (Zn-P3) substituents via the 1,3,5-triazine fragment. The spectral characteristics of the synthesized substances are compared. For all the obtained dyes, geometry optimization and visualization of the electron density distribution were carried out using co

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Wang, Tingting, Meiheng Lv, Yuhang Zhang, et al. "TDDFT Study on the ESIPT Properties of 2-(2′-Hydroxyphenyl)-Benzothiazole and Sensing Mechanism of a Derived Fluorescent Probe for Fluoride Ion." Molecules 29, no. 7 (2024): 1541. http://dx.doi.org/10.3390/molecules29071541.

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The level of fluoride ions (F−) in the human body is closely related to various pathological and physiological states, and the rapid detection of F− is important for studying physiological processes and the early diagnosis of diseases. In this study, the detailed sensing mechanism of a novel high-efficiency probe (PBT) based on 2-(2′-hydroxyphenyl)-benzothiazole derivatives towards F− has been fully investigated based on density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. F− attacks the O-P bond of PBT to cleavage the dimethylphosphinothionyl group, an

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Qi, Yanjiao, Yaming Zhao, Xiaoe Wang, Huining Lu, and Nengzhi Jin. "Comparative analysis of interactions between the hydropyridine dicarboxylate derivatives and different proteins by molecular docking and charge density analysis." Journal of Theoretical and Computational Chemistry 15, no. 06 (2016): 1650050. http://dx.doi.org/10.1142/s0219633616500504.

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Molecular docking and charge density analysis were carried out to understand the geometry, charge density distribution and electrostatic properties of one of newly synthesized 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates (PDE), which is regarded as the best [Formula: see text]-Glucosidase inhibitor among the hydropyridine dicarboxylate derivatives. The different bonding models of the PDE molecule in the active sites of proteins Human serum albumin (HSA) and Saccharomyces cerevisiae [Formula: see text]-glucosidase (SAG) are firstly compared, which is important to understand

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Deviani, Vanny, Ari Hardianto, Kindi Farabi, and Tati Herlina. "Flavanones from Erythrina crista-galli Twigs and Their Antioxidant Properties Determined through In Silico and In Vitro Studies." Molecules 27, no. 18 (2022): 6018. http://dx.doi.org/10.3390/molecules27186018.

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Flavonoids are a secondary metabolite group with various bioactivities, such as antioxidants. They are rich in the genus Erythrina, such as Erythrina crista-galli. This research aims to isolate and characterize flavonoids from the twigs of E. crista-galli and determine their antioxidant properties through in silico and in vitro assays. The ethyl acetate extract of E. crista-galli twigs were separated by column chromatography and characterized using spectroscopic methods. Density functional theory (DFT) calculations were performed on the isolated flavonoids and the reference compounds (ascorbic

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Sarkar, Ananda, Tapas Ranjan Middya, and Atish Dipnakar Jana. "A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors – the importance of group frontier electron density." Journal of Molecular Modeling 18, no. 6 (2011): 2621–31. http://dx.doi.org/10.1007/s00894-011-1274-2.

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SADASIVAM, K., R. JAYAPRAKASAM, and R. KUMARESAN. "A DFT STUDY ON THE ROLE OF DIFFERENT OH GROUPS IN THE RADICAL SCAVENGING PROCESS." Journal of Theoretical and Computational Chemistry 11, no. 04 (2012): 871–93. http://dx.doi.org/10.1142/s0219633612500599.

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The molecular properties of robinetin and melanoxetin which are the two naturally occurring flavonoid compounds have been studied theoretically by means of density functional theory approach (DFT) at the level of B3LYP/6-311G(d,p). The analysis of computed bond dissociation enthalpy (BDE), proton dissociation enthalpy (PDE), proton affinity (PA), electron transfer enthalpy (ETE) values for both the flavonoid compounds indicate the role of B-ring for the significant antioxidant characteristics and the instability of the A-ring. It also concerns the dominant role of BDE mechanism for antioxidant

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Antonijević, Marko R., Dušica M. Simijonović, Edina H. Avdović, et al. "Green One-Pot Synthesis of Coumarin-Hydroxybenzohydrazide Hybrids and Their Antioxidant Potency." Antioxidants 10, no. 7 (2021): 1106. http://dx.doi.org/10.3390/antiox10071106.

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Compounds from the plant world that possess antioxidant abilities are of special importance for the food and pharmaceutical industry. Coumarins are a large, widely distributed group of natural compounds, usually found in plants, often with good antioxidant capacity. The coumarin-hydroxybenzohydrazide derivatives were synthesized using a green, one-pot protocol. This procedure includes the use of an environmentally benign mixture (vinegar and ethanol) as a catalyst and solvent, as well as very easy isolation of the desired products. The obtained compounds were structurally characterized by IR a

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Bakheit, Ahmed H., and Hamad M. Alkahtani. "Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-Diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights." Molecules 28, no. 19 (2023): 6859. http://dx.doi.org/10.3390/molecules28196859.

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This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound’s orthorhombic crystallization in the P21212 space group, composed of a pyridine core flanked by two phenyl rings. Utilizing the three-dimensional Hirshfeld surface, the research decodes the molecule’s spatial attributes, further supported by exhaustive statistical assessments. Key interactions, such as π–π stacking and H···X contacts, are spotlighted

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Sharma, Ganesh D., Galateia E. Zervaki, Kalliopi Ladomenou, Emmanuel N. Koukaras, Panagiotis P. Angaridis та Athanassios G. Coutsolelos. "Donor-π-acceptor, triazine-linked porphyrin dyads as sensitizers for dye-sensitized solar cells". Journal of Porphyrins and Phthalocyanines 19, № 01-03 (2015): 175–91. http://dx.doi.org/10.1142/s108842461450117x.

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Two porphyrin dyads with the donor-π-acceptor molecular architecture, namely ( ZnP )-[triazine-gly]-( H 2 PCOOH ) and ( ZnP )-[triazine-Npip]-( H 2 PCOOH ), which consist of a zinc-metalated porphyrin unit and a free-base porphyrin unit covalently linked at their peripheries to a central triazine group, substituted either by a glycine in the former or a N-piperidine group in the latter, have been synthesized via consecutive amination substitution reactions of cyanuric chloride. The UV-vis absorption spectra and cyclic-voltammetry measurements of the two dyads, as well as theoretical calculatio

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Raftani, M., T. Abram, W. Loued та ін. "The optoelectronic properties of π-conjugated organic molecules based on terphenyl and pyrrole for BHJ solar cells: DFT / TD-DFT theoretical study". Current Chemistry Letters 10, № 4 (2021): 489–502. http://dx.doi.org/10.5267/j.ccl.2021.4.002.

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In the present paper, four π-conjugated materials, based on terphenyl and pyrrole, with A–D–A structure have been theoretically studied to propose new organic compounds to be used in the organic solar cell field. Moreover, the geometrical and optoelectronic properties of the designed molecules M1, M2, M3 and M4 have been computed after optimization in their fundamental states, using the quantum chemical method DFT / B3LYP/ 6−311G (d, p). Different parameters including HOMO and LUMO energy levels, bandgap energy, frontier molecular orbital (FMO), chemical reactivity indices, the density of stat

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33

Dakkouri, Marwan. "A Theoretical Investigation of Novel Sila- and Germa-Spirocyclic Imines and Their Relevance for Electron-Transporting Materials and Drug Discovery." Molecules 28, no. 17 (2023): 6298. http://dx.doi.org/10.3390/molecules28176298.

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A new class of spirocyclic imines (SCIs) has been theoretically investigated by applying a variety of quantum chemical methods and basis sets. The uniqueness of these compounds is depicted by various peculiarities, e.g., the incidence of planar six-membered rings each with two imine groups (two π bonds) and the incorporation of the isosteres carbon, silicon, or germanium spiro centers. Additional peculiarities of these novel SCIs are mirrored by their three-dimensionality, the simultaneous occurrence of nucleophilic and electrophilic centers, and the cross-hyperconjugative (spiro-conjugation)

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Takeshita, Tatsuya. "Computational Study of Cresyl Violet Covalently Attached to the Silane Coupling Agents: Application to TiO2-Based Photocatalysts and Dye-Sensitized Solar Cells." Nanomaterials 10, no. 10 (2020): 1958. http://dx.doi.org/10.3390/nano10101958.

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The covalent attachment of photosensitizing dyes to TiO2 using silane coupling agents (SCAs) is a promising strategy for enhancing the photocatalytic activity of TiO2-based photocatalysts and the photovoltaic conversion of dye-sensitized solar cells (DSSCs). This approach can control the geometry and orientation of the photosensitizing dye on the TiO2 surface. In this study, a density functional theory (DFT) and time-dependent DFT (TD-DFT) investigation was carried out on cresyl violet (CV) covalently attached to SCAs with a terminal oxirane group (OTES–Cn) to reveal the influence of OTES–Cn o

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35

Al-Fakeh, Maged S., Maha A. Alsikhan, and Jawza Sh Alnawmasi. "Physico-Chemical Study of Mn(II), Co(II), Cu(II), Cr(III), and Pd(II) Complexes with Schiff-Base and Aminopyrimidyl Derivatives and Anti-Cancer, Antioxidant, Antimicrobial Applications." Molecules 28, no. 6 (2023): 2555. http://dx.doi.org/10.3390/molecules28062555.

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A new class of biologically active mineral complexes was synthesized by reacting the following metal salts: MnCl2·4H2O, CoCl2·6H2O, CuCl2·2H2O, CrCl3·6H2O, and PdCl2 respectively with 2-amino-4,6-dimethyl pyrimidine (ADMPY) and Schiff’s base resulting from the condensation reaction between benzaldehyde with p-phenylenediamine and 2-hydroxy-1-naphthaldehyde as ligands have been synthesized and characterized on the basis of their CHN, thermal analysis, XRD, SEM and magnetic measurements along with their FT-IR and UV-vis spectra. The scanning electron microscope SEM measurements and the calculati

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36

Ma, Jingjing, Ruolan Yang, Hui Guo, et al. "Synthesis, Antitumor Activity, Oil-Water Partition Coefficient, and Theoretical Calculation of 2 New Rutaecarpine Derivatives With Methoxy Groups." Natural Product Communications 16, no. 2 (2021): 1934578X2199168. http://dx.doi.org/10.1177/1934578x21991686.

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Two rutaecarpine (RUT) derivatives, substituted with methoxy groups, namely, 2-methoxyl rutaecarpine (RUT-OCH3, 3a), and 2,10-dimethoxy rutaecarpine (RUT-(OCH3)2, 3b), were synthesized and characterized using 1H nuclear magnetic resonance (NMR), 13C NMR and mass spectra. The in vitro antitumor activities of compounds RUT, 3a, and 3b against A549, H1299, and HepG2 cells were studied by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide assay. The results showed that the activity of compounds 3a and 3b was stronger than that of compound RUT, and the activity of compound 3a was stronge

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37

Liu, Ying, Xiao Tang, Xi-Hai Yan, et al. "The Synthesis, Structural Characterization, and DFT Calculation of a New Binuclear Gd(III) Complex with 4-Aacetylphenoxyacetic Acid and 1,10-Phenanthroline Ligands and Its Roles in Catalytic Activity." Molecules 29, no. 13 (2024): 3039. http://dx.doi.org/10.3390/molecules29133039.

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A new binuclear Gd(III) complex, [Gd2(L)6(Phen)2]·4H2O, was synthesized via the reaction of gadolinium(III) nitrate hexahydrate, 4-acetylphenoxyacetic acid (HL), NaOH, and 1,10-phenanthroline (Phen) in a solution of water–ethanol (v:v = 1:1). The Gd(III) complex was characterized using IR, UV–vis, TG-DSC, fluorescence, and single-crystal X-ray diffraction analyses. The results showed that the Gd(III) complex crystallizes in the triclinic system, space group P-1, and each Gd(III) ion was coordinated with two nitrogen atoms (N1, N2, or N1a, and N2a) from two Phen ligands and seven oxygen atoms (

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YANG, SUNG IK, JYOTI SETH, JON-PAUL STRACHAN, et al. "Ground and Excited State Electronic Properties of Halogenated Tetraarylporphyrins: Tuning the Building Blocks for Porphyrin-based Photonic Devices." Journal of Porphyrins and Phthalocyanines 03, no. 02 (1999): 117–47. http://dx.doi.org/10.1002/(sici)1099-1409(199902)3:2<117::aid-jpp110>3.0.co;2-x.

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The rational design of molecular photonic devices relies on the ability to select components with predictable electronic structure, excited state lifetimes and redox chemistry. Electronic communication in multiporphyrin arrays depends critically on the relative energies and electron density distributions of the frontier molecular orbitals, especially the energetically close highest occupied molecular orbitals (a2u and a1u). To explore how these ground and excited state properties can be modulated, we have synthesized and characterized 40 free base ( Fb ), magnesium and zinc tetraarylporphyrins

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Reyes, Yves Ira A., Li-Yu Ting, Xin Tu, Hsin-Yi Tiffany Chen, Ho-Hsiu Chou, and Carmine Coluccini. "Mechanistic Studies of Hydrogen Evolution Reaction on Donor-Acceptor Conjugated Polymer Photocatalysts." Applied Sciences 10, no. 20 (2020): 7017. http://dx.doi.org/10.3390/app10207017.

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The application of donor-acceptor (D-A) conjugated polymer catalysts for hydrogen evolution reaction (HER) has shown great promise because of the tunability of such catalysts to have desired properties. Herein, we synthesized two polymer catalysts: poly[4,4′-(9-(4-aminophenyl)-9H-carbazole-3,6-diamine-alt-5-oxido-5-phenylbenzo[b]phosphindole-3,7-diyl)dibenzaldehyde] (PCzPO) and poly[N1,N1-bis(4-amino-2-fluorophenyl)-2-fluorobenzene-1,4-diamine-alt-5-oxido-5-phenylbenzo[b]phosphindole-3,7-diyl)dibenzaldehyde] (PNoFPO). The UV-vis absorption spectra showed that the less planar structure and the

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40

Mohan, Surya S., M. R. Meera, A. Rathika, and R. Premkumar. "Exploration of 4-Chloro-3-nitrocoumarin: Spectroscopic Analysis, DFT Insights, Molecular Docking, Assessments of Antibacterial and In Vitro Anticancer Activities as a Potent Bioactive Agent." Journal of Drug Delivery and Therapeutics 13, no. 12 (2023): 189–200. http://dx.doi.org/10.22270/jddt.v13i12.6165.

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The detailed theoretical and experimental (FT-IR, FT-Raman, UV-visible) spectroscopy analyses of the 4-Chloro-3-nitrocoumarin (CNC) molecule were carried out. The CNC compound's pharmacological properties were also investigated utilizing antibacterial and anticancer activity investigations. Initially, the CNC molecule was optimized by the density functional theory B3LYP method with a cc-pVTZ basis set using the Gaussian 09W program. The optimized molecular structure provides the harmonic vibrational frequencies of the CNC molecule. The observed and computed vibrational wavenumbers were assigne

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41

Singh, Ratna, Jens Smiatek, and Bruno M. Moerschbacher. "Unraveling the Impact of Acetylation Patterns in Chitosan Oligomers on Cu2+ Ion Binding: Insights from DFT Calculations." International Journal of Molecular Sciences 24, no. 18 (2023): 13792. http://dx.doi.org/10.3390/ijms241813792.

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Chitosans are partially acetylated polymers of glucosamine, structurally characterized by their degree of polymerization as well as their fraction and pattern of acetylation. These parameters strongly influence the physico-chemical properties and biological activities of chitosans, but structure-function relationships are only poorly understood. As an example, we here investigated the influence of acetylation on chitosan-copper complexation using density functional theory. We investigated the electronic structures of completely deacetylated and partially acetylated chitosan oligomers and their

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42

Mizukami, Yoshihiro. "Frontier Electron Density Pattern of Dioxin Congeners." Chemistry Letters 33, no. 10 (2004): 1328–29. http://dx.doi.org/10.1246/cl.2004.1328.

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43

Zhu Xiaoxian, Gao Yitan, Wang Yiming, and Zhao Kun. "Applications of time-of-flight photoelectron spectrometers in ultrafast optics experiments." Acta Physica Sinica 74, no. 15 (2025): 0. https://doi.org/10.7498/aps.74.20250698.

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Time-of-Flight Photoelectron Spectroscopy (TOF-PES) has emerged as a cornerstone diagnostic tool in attosecond science and ultrafast dynamics, offering exceptional energy and temporal resolution. This article presents a comprehensive review of TOF-PES technology, its underlying principles, and its crucial role in attosecond metrology. The first part introduces the historical development of TOF methods, from early ion mass spectrometry to modern photoelectron applications, detailing key innovations such as energy and spatial focusing, magnetic shielding, and delay-line detectors. The implementa

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44

Xu, Zhong, Quan Fu Wang, Ning Li, and Jian Wei Zhao. "Studies on Electron Transfer Properties of Oligomeric Porphyrin." Applied Mechanics and Materials 48-49 (February 2011): 1126–29. http://dx.doi.org/10.4028/www.scientific.net/amm.48-49.1126.

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Following the previous study [Chemistry Letters 2007, 10, 1278.] on specific electron transport pathway in porphyrin, the electron transfer through oligomeric porphyrin molecular wires was studied in this work using first principle density function theory and non-equilibrium Green’s function calculations. The effects of chain length on the transportation behavior were discussed in terms of the electronic structures and transmission spectra. Through the analysis of spatial distribution of molecular frontier orbit we found that with the chain length increased, the whole delocalization of molecul

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45

Brion, C. E., Saul Wolfe, Zheng Shi, Glyn Cooper, and Yenyou Jeff Zheng. "An investigation of hybridization and the orbital models of molecular electronic structure for CH4, NH3, and H2O." Canadian Journal of Chemistry 95, no. 12 (2017): 1314–22. http://dx.doi.org/10.1139/cjc-2017-0450.

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Observations of the physical behaviour (motions) of the valence (frontier) electrons in the iconic benchmark hydride molecules CH4, NH3, and H2O are used to provide a direct experimental evaluation of hybridization and of the localized and delocalized orbital models of molecular electronic structure, after more than 80 years since the initial proposals of these theoretical concepts. Our previously published experimental measurements of valence (frontier) electron momentum probability distributions, made by electron momentum spectroscopy (EMS), are compared with those calculated using the local

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46

Thangarasu, S., V. Siva, A. Shameem, A. Murugan, S. Athimoolam, and S. Asath Bahadur. "Structural, Electronic, Molecular Orbital Analysis and Charge Distributions on Nitrate Salt of Guanidine through DFT and TD-DFT Methods." Asian Journal of Chemistry 33, no. 8 (2021): 1905–10. http://dx.doi.org/10.14233/ajchem.2021.23201.

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Guanidinium nitrate, a non-linear optical material has been systematically studied through quantum chemical (density functional theory and Hartree Fock) methods. Studies on Mulliken charge, Frontier molecular orbitals (FMOs) and hyperpolarizability analyses have been performed. The Mulliken population analyses were carried out for the optimized molecular geometry by HF and B3LYP methods with 6-311++G(d,p) levels. The molecular orbital parameters of guanidinium nitrate have been calculated by FMO analysis. Frontier molecular orbital (FMO) analysis indicates the electron delocalization on the gu

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47

Wolfe, Saul, Zheng Shi, C. E. Brion, et al. "Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description." Canadian Journal of Chemistry 80, no. 3 (2002): 222–27. http://dx.doi.org/10.1139/v01-201.

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The highest occupied molecular orbital (HOMO) and next-highest occupied molecular orbital (NHOMO) valence orbital electron density distributions of 1,4-diazabicyclo[2.2.2]octane (DABCO) have been investigated by electron momentum spectroscopy, a technique that probes the orbital-like nature of valence (frontier) electron transfer out of a molecule. The experimental results are compared to a range of 6-311++G** calculations to assess the relative merits of three different orbital models that have commonly been used in chemistry. The delocalized (correlated) canonical KohnSham orbitals calculat

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LEE, Byung-Dae, Mamoru ISO, and Masaaki HOSOMI. "Comparison between Fenton Oxidation Positions in Polycyclic Aromatic Hydrocarbons and Frontier Electron Density." Journal of Environmental Chemistry 10, no. 2 (2000): 299–306. http://dx.doi.org/10.5985/jec.10.299.

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Lee, Byung-Dae, Mamoru Iso, and Masaaki Hosomi. "Prediction of Fenton oxidation positions in polycyclic aromatic hydrocarbons by Frontier electron density." Chemosphere 42, no. 4 (2001): 431–35. http://dx.doi.org/10.1016/s0045-6535(00)00061-8.

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Ayers, Paul W., and Mel Levy. "Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity"." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 103, no. 3-4 (2000): 353–60. http://dx.doi.org/10.1007/s002149900093.

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