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Journal articles on the topic 'DFT and PCM calculations'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Aracena, Andrés, Marcos Caroli Rezende, and Sebastián Pizarro. "Reproducing the Solvatochromism of Merocyanines by PCM Calculations." Molecules 29, no. 17 (2024): 4103. http://dx.doi.org/10.3390/molecules29174103.

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Polarizable continuum methods (PCM) have been widely employed for simulating solvent effects, in spite of the fact that they either ignore specific interactions in solution or only partially reproduce non-specific contributions. Examples of three solvatochromic dyes with a negative, a positive and a reverse behavior illustrate the achievements and shortcomings of PCM calculations and the causes for their variable success. Even when qualitatively mimicking non-specific solvent effects, departures of calculated values from experimental data may be significant (20–30%). In addition, they can utte

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2

Suvitha, A., V. Sathyanarayanamoorthi, and P. Murugakoothan. "Growth, spectroscopy properties and DFT based PCM calculations of guanidinium chlorochromate." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 110 (June 2013): 255–61. http://dx.doi.org/10.1016/j.saa.2013.02.025.

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3

Goodfellow, Alister S., and Michael Bühl. "Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study." Molecules 26, no. 13 (2021): 4072. http://dx.doi.org/10.3390/molecules26134072.

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A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-point calculations with PBE0-D3(PCM)/def2-TZVP were found to reproduce the experimental hydricity accurately, with a mean absolute deviation of 1.4 kcal/mol for the complexes studied.

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4

Liao, Shiyao, Xinliang Yu, Jianfang Chen, and Xianwei Huang. "Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations." Journal of Theoretical and Computational Chemistry 18, no. 07 (2019): 1950033. http://dx.doi.org/10.1142/s0219633619500330.

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Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log [Formula: see text]) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters [Formula: see text] of 854.721 and [Formula: see text] of 0.0565 produces the root-mean-

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5

Kovács, Gábor, and Imre Pápai. "Hydride Donor Abilities of Cationic Transition Metal Hydrides from DFT-PCM Calculations." Organometallics 25, no. 4 (2006): 820–25. http://dx.doi.org/10.1021/om050726+.

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6

Song, Xiumei, Fuling Xue, Zongcai Feng, Yun Wang, Zhaoyang Wang, and Yanli Xi. "A Combined Experimental and Theoretical Study on the Reaction Mechanism and Molecular Structure of 4-(Diphenylamino)-3-iodo-2(5H)-furanone." Australian Journal of Chemistry 70, no. 7 (2017): 837. http://dx.doi.org/10.1071/ch16616.

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The simultaneous α-iodination and Nβ-arylation mechanism of 5-alkyloxy-4-phenylamino-2(5H)-furanone by (diacetoxyiodo)benzene was investigated by means of density functional theory (DFT) with B3LYP/6-31G*//LANL2DZ, selecting 4-(diphenylamino)-5-methyloxy-3-iodo-2(5H)-furanone as the calculation model. In addition, the effect of solvent on the reaction pathway was investigated using the Polarisable Continuum Model (PCM). Good agreement was found between the computational and the experimental results. Furthermore, single crystals of 4-(diphenylamino)-5-ethoxy-3-iodo-2(5H)-furanone were grown by

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7

Aliaksandr, Pushkarchuk. "DFT Study of the Biological Activity of Fullerenol - Cisplatin Conjugate as an Antitumor Therapy Agent." J Biomed Res Environ Sci 4, no. 2 (2023): 179–83. https://doi.org/10.37871/jbres1661.

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In the era of increasing the effectiveness of treatment methods and drugs used in modern neuro-oncology, the targeted delivery of diagnostic and medicinal substances to the tumor is of great importance. The aim of the work is to study in silico optimal and rational approaches to the creation of nanocontainers for targeted drug delivery. Here we present the results of DFT simulation of the molecular and electronic structure, as well as possible mechanisms for the formation of water-soluble conjugate of the cytotoxic drug cisplatin (cis-[Pt(NH3 )2 Cl2 ]) and fullerenol (C60(OH)24). The calculati

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8

Da Silva, Haroldo C., Isabel S. Hernandes, and Wagner B. De Almeida. "Quantum chemical investigation of beta-CD–catechin flavonoid encapsulation in solution through NMR analysis: an adequate controlled drug-delivery system." New Journal of Chemistry 45, no. 31 (2021): 14091–102. http://dx.doi.org/10.1039/d1nj02756e.

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DFT–PCM–water calculations of <sup>1</sup>H NMR chemical shifts for 28 optimized catechin–beta-CD complex structures revealed that adsorption mode of complexion should be predominant in aqueous media, with full-inclusion 1 : 1 structure being in total disagreement with experimental <sup>1</sup>H NMR profile (D<sub>2</sub>O).

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9

Michalík, Martin, and Vladimír Lukeš. "The validation of quantum chemical lipophilicity prediction of alcohols." Acta Chimica Slovaca 9, no. 2 (2016): 89–94. http://dx.doi.org/10.1515/acs-2016-0015.

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AbstractThe validation of octanol-water partition coefficients (logP) quantum chemical calculations is presented for 27 alkane alcohols. The chemical accuracy of predicted logPvalues was estimated for six DFT functionals (B3LYP, PBE0, M06-2X, ωB97X-D, B97-D3, M11) and three implicit solvent models. Triple-zeta basis set 6-311++G(d,p) was employed. The best linear correlation with the experimental logPvalues was achieved for the B3LYP and B97-D3 functionals combined with the SMD model. On the other hand, no linearity was found when IEF-PCM or C-PCM implicit models were employed.

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10

Bihdan, O. A., and N. A. Alk Khalaf. "DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione." Current issues in pharmacy and medicine: science and practice 15, no. 2 (2022): 133–39. http://dx.doi.org/10.14739/2409-2932.2022.2.254474.

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The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and quantitative estimates. Undoubtedly, theoretical calculations are useful in solving such an urgent problem of modern chemistry as prototropic equilibria and properties of substances in the gas phase, solutions, and solid-state. The aim of the work – until recently assigned to a theoretical vivification in the infusion of solvents on tautomeric equ

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11

Pushkarchuk, Aliaksandr, Tatsiana Bezyazychnaya, Vladimir Potkin, et al. "DFT Study of the Biological Activity of Fullerenol - Cisplatin Conjugate as an Antitumor Therapy Agent." Journal of Biomedical Research & Environmental Sciences 4, no. 2 (2023): 179–83. http://dx.doi.org/10.37871/jbres1661.

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In the era of increasing the effectiveness of treatment methods and drugs used in modern neuro-oncology, the targeted delivery of diagnostic and medicinal substances to the tumor is of great importance. The aim of the work is to study in silico optimal and rational approaches to the creation of nanocontainers for targeted drug delivery. Here we present the results of DFT simulation of the molecular and electronic structure, as well as possible mechanisms for the formation of water-soluble conjugate of the cytotoxic drug cisplatin (cis-[Pt(NH3)2Cl2]) and fullerenol (C60(OH)24). The calculations

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12

Lozynski, M., J. Pernak, Z. Gdaniec, B. Gorska, and F. Béguin. "Proof of ion-pair structures in ammonium-based protic ionic liquids using combined NMR and DFT/PCM-based chemical shift calculations." Phys. Chem. Chem. Phys. 19, no. 36 (2017): 25033–43. http://dx.doi.org/10.1039/c7cp04481j.

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The self-assembly of triethylammonium bis(trifluoromethylsulfonyl)imide, i.e. [(C<sub>2</sub>H<sub>5</sub>)<sub>3</sub>NH][TFSI], in chloroform and aqueous solutions has been investigated using <sup>1</sup>H NMR spectroscopy and computational (DFT/PCM prediction) methods.

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13

Baldenebro-Lopez, Jesus, Norma Flores-Holguin, Jose Castorena-Gonzalez, Jorge Almaral-Sanchez, and Daniel Glossman-Mitnik. "Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells." International Journal of Photoenergy 2013 (2013): 1–7. http://dx.doi.org/10.1155/2013/613064.

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We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. This level of calculation was used to find the optimized molecular structure, the absorption spectra, the molecular orbitals energies, and the chemical reactivity parameters that arise from conceptual DFT. Solvent effects have been taken into account by an implicit approach, namely, the polarizable continuu

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14

Pedone, Alfonso, Giacomo Prampolini, Susanna Monti, and Vincenzo Barone. "Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations." Physical Chemistry Chemical Physics 13, no. 37 (2011): 16689. http://dx.doi.org/10.1039/c1cp21475f.

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15

Hansen, Poul Erik, and Fadhil S. Kamounah. "Multiple Intramolecular Hydrogen Bonding in Large Biomolecules: DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies." Chemistry 5, no. 2 (2023): 1317–28. http://dx.doi.org/10.3390/chemistry5020089.

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Large biomolecules often have multiple intramolecular hydrogen bonds. In the cases where these interact, it requires special tools to disentangle the patterns. Such a tool could be deuterium isotope effects on chemical shifts. The use of theoretical calculations is an indispensable tool in such studies. The present paper illustrates how DFT calculations of chemical shifts and deuterium isotope effects on chemical shifts in combination with measurements of these effects can establish the complex intramolecular hydrogen bond patterns of rifampicin as an example) The structures were calculated us

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16

Martínez-Fernández, Lara, and Roberto Improta. "Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides." Photochemical & Photobiological Sciences 16, no. 8 (2017): 1277–83. http://dx.doi.org/10.1039/c7pp00154a.

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17

Shigemitsu, Yasuhiro, Kaori Komiya, Naoko Mizuyama, Masayori Hagimori, and Yoshinori Tominaga. "Synthesis and TDDFT Investigation of New Maleimide Derivatives Bearing Pyrrole and Indole Ring." Research Letters in Organic Chemistry 2009 (February 12, 2009): 1–5. http://dx.doi.org/10.1155/2009/413219.

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A novel series of heterocycles were obtained through the condensation reaction of 4-methylthiomaleimides with pyrroles and indoles. The newly synthesized compounds exhibit their major electronic absorption peaks ranging 435–504 nm in solution at room temperature. Time-dependent density-functional theory (TDDFT) calculations were systematically performed in order to elucidate their structure-color relationships, using a set of exchange-correlation (XC) functionals. The TDDFT computational scheme employing PCM-TDDFT/6-31+G(d,p)//DFT/6-311G(d,p) level of theory gave qualitatively satisfactory res

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18

Joshi, Bhawani Datt. "STRUCTURAL, ELECTRONIC AND VIBRATIONAL STUDY OF 4, 6-DICHLORO-5-METHYLPYRIMIDINE: A DFT APPROACH." Journal of Institute of Science and Technology 22, no. 1 (2017): 51–60. http://dx.doi.org/10.3126/jist.v22i1.17740.

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Molecular structure, molecular electrostatic potential (MEP) and theoretical vibrational spectra of 4, 6-dichloro-5-methylpyrimidine (DMP) molecule have been presented in this paper. The vibrational spectra were calculated for monomer, dimer and unit cell DMP molecule using density function theory (DFT) and ab initio Hartree-Fock (HF) (for monomer) method employing 6-311++G (d, p) basis set using Gaussian 09 program. The frequencies obtained by DFT have smaller values than obtained from HF due to the inclusion of electron correlation in the previous one. Electronic absorption calculations are

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19

André, Jean-Marie, Denis Jacquemin, Eric A. Perpete, Daniel P. Vercauteren, and Valérie Wathelet. "Assessment of the Accuracy of TD-DFT Absorption Spectra: Substituted Benzenes." Collection of Czechoslovak Chemical Communications 73, no. 6-7 (2008): 898–908. http://dx.doi.org/10.1135/cccc20080898.

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Using the parameter-free PBE0 hybrid functional in conjunction with the conducting PCM model, we compute the UV/VIS spectra of a series of solvated phenol and nitrobenzene chromogens. For the first series, the average deviation with respect to experiment is large (about 0.5 eV) but the auxochromic shifts are very accurately and consistently predicted. Therefore, after a statistical treatment, the TD-DFT values are within 0.02 eV of the experimental data. For nitrobenzenes, the average discrepancy is smaller than for phenols, though the impact of individual substitution is much less consistent

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20

Mathammal, R., N. Jayamani, and N. Geetha. "Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations." Journal of Spectroscopy 2013 (2013): 1–18. http://dx.doi.org/10.1155/2013/171735.

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This work deals with the vibrational spectroscopy of O-Anisic acid (OAA) and Anisic acid (AA). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with standard B3LYP/6-31G** method and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. The effects of carbonyl and methyl substitutions on the structure and vibrational frequencies h

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21

Piergies, Natalia, Czesława Paluszkiewicz, and Wojciech M. Kwiatek. "Vibrational Fingerprint of Erlotinib: FTIR, RS, and DFT Studies." Journal of Spectroscopy 2019 (August 20, 2019): 1–10. http://dx.doi.org/10.1155/2019/9191328.

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In this study, we provide the first Fourier-transform infrared absorption spectroscopy (FTIR) and Raman spectroscopy (RS) analysis of a vibrational fingerprint of erlotinib, a drug which is applied in non-small cell lung cancer therapy, in solid state and solution in different pH conditions. Additionally, the performed DFT theoretical calculations in vacuum and PCM models support the interpretation of vibrational spectra and give insight into an optimized spatial configuration of the investigated drug. The present considerations show vibrational structure of erlotinib and details of its molecu

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22

Kozyrev, Yuriy N., Andrey S. Mendkovich, Vladimir A. Kokorekin, Victor B. Luzhkov, and Alexander I. Rusakov. "Integrated Study of the Thiocyanate Anion Electrooxidation by Electroanalytical and Computational Methods." Journal of The Electrochemical Society 168, no. 12 (2021): 125501. http://dx.doi.org/10.1149/1945-7111/ac39d4.

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The mechanism of the electrochemical oxidation of thiocyanate anion in acetonitrile was studied by cyclic voltammetry, chronoamperometry, electrolysis, digital simulations and quantum chemical calculations. The experimental data indicated complex character of the reaction mechanism, which includes reactions of thiocyanate anion with the products of its oxidation, thiocyanate radical and thiocyanogen. It was proposed that the last reaction takes place in the reduction of thiocyanogen as well. The DFT PCM-SMD M06–2X/aug-CC-pVQZ calculations show that the reaction of thiocyanate anion with thiocy

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23

Khadka, Jang Bahadur, and Bhawani Datt Joshi. "Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory." BIBECHANA 12 (December 12, 2014): 40–52. http://dx.doi.org/10.3126/bibechana.v12i0.11702.

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Because of their wide applications in human or animal medicine, the natural products have been the subject of investigation. Aristolochic acids (AAs) (Aristolochiaceae), however toxic, are reported for many medicinal uses. In this work, computational study on the molecular properties of AA II is presented using density functional theory (DFT), B3LYP functional along with Hartree-Fock (HF) theory at 6-311++G(d,p) level. A complete vibrational assignment has been done for the observed FT-IR and Raman wavenumbers with the results of quantum chemical calculations. The structure–activity relationsh

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24

Kyseľ, Ondrej, György Juhász та Pavel Mach. "Theoretical Study of Solvent Effect on π-EDA Complexation I. SCF and DFT Calculations Within Polarized Continuum Model on TCNE-Benzene Complex". Collection of Czechoslovak Chemical Communications 68, № 12 (2003): 2355–76. http://dx.doi.org/10.1135/cccc20032355.

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SCF, MP2, DFT(B3LYP) and the polarizable continuum model (PCM) were used to study geometry, charge distribution and energetics of the π-EDA complex formation between tetracyanoethene (TCNE) and benzene both in gas phase and in various polar solvents (cyclohexane, dichloromethane and water). MP2/6-31G*, MP2/6-31+G*, MP2/6-31G*(0.25) calculations have shown that geometry of the complex is planparallel with interplane distance of 3.05 × 10-10 m on the MP2/6-31G* level and the complexation energy is equal to -6.8 to -8.95 kcal/mol, while dominant contributions to the complexation energy come from

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25

Wazzan, Nuha Ahmed. "Charge transfer complexes between 2-, 3- and 4-aminopyridines and some π-acceptors in the gas phase and in chloroform: DFT calculations". Journal of Theoretical and Computational Chemistry 15, № 04 (2016): 1650029. http://dx.doi.org/10.1142/s0219633616500292.

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This work reports density functional theory (DFT) calculations on the molecular structures, electronic distribution, and UV-Vis and IR spectroscopy analysis of charge transfer complexes between aminopyridines (APYs), namely 2-APY, 3-APY and 4-APY, as electron-donors and some [Formula: see text]-electron-acceptors, namely chloranil (CHL), tetracyanoethylene (TCNE) and picryl chloride (PC), formed in the gas phase at the B3LYP/6-31[Formula: see text]G(d,p) method/basis set, and in chloroform at the same method/basis set using PCM as solvation model. Good correspondence was generally obtained bet

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26

Saputra, Andrian, Karna Wijaya, Ria Armunanto, Lisa Tania, and Iqmal Tahir. "Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches." Indonesian Journal of Chemistry 17, no. 3 (2017): 516. http://dx.doi.org/10.22146/ijc.24311.

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Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) sol

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27

Chivers, Tristram, and Richard T. Oakley. "Structures and Spectroscopic Properties of Polysulfide Radical Anions: A Theoretical Perspective." Molecules 28, no. 15 (2023): 5654. http://dx.doi.org/10.3390/molecules28155654.

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The potential involvement of polysulfide radical anions Sn•− is a recurring theme in discussions of the basic and applied chemistry of elemental sulfur. However, while the spectroscopic features for n = 2 and 3 are well-established, information on the structures and optical characteristics of the larger congeners (n = 4–8) is sparse. To aid identification of these ephemeral species we have performed PCM-corrected DFT calculations to establish the preferred geometries for Sn•− (n = 4–8) in the polar media in which they are typically generated. TD-DFT calculations were then used to determine the

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28

Nazarski, Ryszard B., Piotr Wałejko, and Stanisław Witkowski. "Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of two glucopyranosides of a vitamin E model compound." Organic & Biomolecular Chemistry 14, no. 11 (2016): 3142–58. http://dx.doi.org/10.1039/c5ob01865j.

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Overall geometries of both glucosyl derivatives of PMC were found on the basis of their NMR spectra in CDCl<sub>3</sub>and relatedδ<sub>H,C</sub>/<sup>n</sup>J<sub>HH</sub>IEF-PCM(UFF,CHCl<sub>3</sub>)/DFT calculational results.

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29

Ghiasi, Reza, and Morteza Zaman Fashami. "Tautomeric transformations and reactivity of isoindole and sila-indole: A computational study." Journal of Theoretical and Computational Chemistry 13, no. 05 (2014): 1450041. http://dx.doi.org/10.1142/s0219633614500412.

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In this work, the tautomeric transformations and reactivity of isoindole and sila-isoindole molecules has been explored using the B3LYP/6-311G(d,p) level of theory in gas and solution phases. These calculations show that isoindole isomer has more stability rather than 1-h-isoindole. There is identical trend in silated species. The frontier molecular orbitals (FMO) and band gap energy calculations were performed at the B3LYP/6-311G(d,p) level in gas and various solvent. Solvent effects have been analyzed by using the self-consistent reaction field (SCRF) method based on polarizable continuum mo

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30

Vargiu, Attilio V., Arturo Robertazzi, Alessandra Magistrato, Paolo Ruggerone, and Paolo Carloni. "The Hydrolysis Mechanism of the Anticancer Ruthenium Drugs NAMI-A and ICR Investigated by DFT−PCM Calculations." Journal of Physical Chemistry B 112, no. 14 (2008): 4401–9. http://dx.doi.org/10.1021/jp710078y.

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31

Zhao, Wenwei, and Wensheng Bian. "Investigation of the structures and electronic spectra for coumarin 6 through TD-DFT calculations including PCM solvation." Journal of Molecular Structure: THEOCHEM 818, no. 1-3 (2007): 43–49. http://dx.doi.org/10.1016/j.theochem.2007.05.002.

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32

Romanovs, Vitalijs, Elena F. Belogolova, Evgeniya P. Doronina, Valery F. Sidorkin, and Viatcheslav V. Jouikov. "Electrooxidation of Hypercoordinated Derivatives of Silicon and Reactivity of Their Electrogenerated Cation Radicals: 1-Substituted Silatranes." Molecules 28, no. 14 (2023): 5561. http://dx.doi.org/10.3390/molecules28145561.

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Electrochemical oxidation of 1-R-substituted silatranes 1 (R = Me, vinyl, (CH2)2CN, CH2Ph, CH2(C10H7), Ph, C6H4Me, p-Cl-C6H4, Cl)—classical representatives of pentacoordinated silicon compounds—and the formation of their short living cation radicals upon reversible or quasi-reversible one-electron withdrawal were studied by means of cyclic and square-wave voltammetry, faradaic impedance spectroscopy and real-time temperature-dependent EPR spectroelectrochemistry supported by DFT B3PW91/6-311++G(d,p) (C-PCM, acetonitrile) calculations. The main reaction responsible for the decay of 1+• is shown

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33

Mazzone, Gloria, Nino Russo, and Emilia Sicilia. "Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers." Canadian Journal of Chemistry 91, no. 9 (2013): 902–6. http://dx.doi.org/10.1139/cjc-2012-0449.

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DFT and TD-DFT calculations have been performed on a series of positively charged tetraphenylporphyrins with the aim to check whether these compounds can be used as photosensitizers in photodynamic therapy (PDT). Absorption spectra and singlet-triplet energy gaps have been computed by using the BP86, PBE0, and ωB97XD exchange-correlation functionals. Polarizable continuum model (PCM) has been used to take into account solvent effects. A careful analysis has been made on the Q-band, localized in the near-red visible region of the spectrum, since it plays a fundamental role in the drug design of

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34

Al-Hokbany, N. S., A. A. Dahya, I. Kh Warad, et al. "Structural and Theoretical Studies of 2-amino-3-nitropyridine." E-Journal of Chemistry 9, no. 4 (2012): 2191–204. http://dx.doi.org/10.1155/2012/895240.

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Geometrical optimization, spectroscopic analysis, electronic structure and nuclear magnetic resonance of 2-amino-3-nitropyridine (ANP) were investigated by utilizingab-initio(MP2) and DFT(B3LYP) using 6-311++G(d,p) basis set. Geometrical parameters (bond lengths, bond angles and torsion angles) were computed and compared with the experimental values obtained using X-ray single crystal measurements of the title compound. IR spectra were obtained and assigned by vibrational analysis. Comparing the theoretically calculated values (bond lengths, bond and dihedral angles) using both B3LYP/6-311++G(

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35

San-Fabián, Emilio, Enrique Louis, María Díaz-García, Guillermo Chiappe, and José Vergés. "Transport and Optical Gaps in Amorphous Organic Molecular Materials." Molecules 24, no. 3 (2019): 609. http://dx.doi.org/10.3390/molecules24030609.

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The standard procedure to identify the hole- or electron-acceptor character of amorphous organic materials used in OLEDs is to look at the values of a pair of basic parameters, namely, the ionization potential (IP) and the electron affinity (EA). Recently, using published experimental data, the present authors showed that only IP matters, i.e., materials with IP > 5.7 (<5.7) showing electron (hole) acceptor character. Only three materials fail to obey this rule. This work reports ab initio calculations of IP and EA of those materials plus two materials that behave according to that rule,

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36

KRISHNAVENI, S., X. MARY JOSEPHINE, S. MOHANKUMAR, and V. SATHYANARAYANAMOORTHI. "A Theoretical Investigation of Decorated Novel 1,2-Di(4-pyridyl)-ethylene based Dye Sensitized Solar Cells (DSSC)." Asian Journal of Chemistry 35, no. 9 (2023): 2215–24. http://dx.doi.org/10.14233/ajchem.2023.28121.

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Density functional theory (DFT) approaches are employed to investigate the performance of dyes and the influence of p-conjugation in dye-sensitized solar cells (DSSCs). In this investigation, five new 1,2-di(4-pyridyl)-ethylene based conjugated donor-π-acceptor organic dyes (D-π-A) exist. The spacer is a diphenylamine (DPA) group, while the diphenyl amine group serves as the component that donateselectrons in each system, the nitro/cyano group is used as an electron accepting group. An alternate methyl/ethyl group is employed as π-conjugated spacer in order to study the effect of the auxiliary

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Ismail, Ali I. "Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment." Journal of Spectroscopy 2021 (May 13, 2021): 1–8. http://dx.doi.org/10.1155/2021/9968797.

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Ibrutinib, a Bruton’s tyrosine kinase that plays an essential role in the B-cell development and cancer cells, has been recently approved to treat chronic, lymphocytic, and other types of leukemia. This study focused on investigating ibrutinib by its electronic transitions, vibrational frequencies, and electrospray mass spectra. The experimental peaks for electronic spectrum were found at 248.0 and 281.0 nm, whereas the νC = 0 stretching frequency was found at 1652.4 and 1639.19 cm−1. These experimental properties were compared with the corresponding theoretical calculations in which density f

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Mlostoń, Grzegorz, Karolina Kula, and Radomir Jasiński. "A DFT Study on the Molecular Mechanism of Additions of Electrophilic and Nucleophilic Carbenes to Non-Enolizable Cycloaliphatic Thioketones." Molecules 26, no. 18 (2021): 5562. http://dx.doi.org/10.3390/molecules26185562.

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The molecular mechanisms of addition of dihalocarbenes and dimethoxycarbene to thioketones derived from 2,2,4,4-tetrmethylcyclobutane-1,3-dione were examined on the basis of the DFT wb97xd/6-311g(d,p)(PCM) calculations. Obtained results demonstrated that the examined processes exhibit polar nature and in the case of electrophilic dichloro-, and dibromocarbenes are initiated by the attack of carbene species onto the sulfur atom of the C=S group. Remarkably, reactions involving more electrophilic carbenes (dichloro-, and dibromocarbene) proceeds via stepwise mechanism involving thiocarbonyl ylid

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Donovan, Daniel H. O’, Isabel Rozas, Fernando Blanco, Ibon Alkorta, and José Elguero. "Chiral recognition in bicyclic guanidines." Collection of Czechoslovak Chemical Communications 74, no. 2 (2009): 299–312. http://dx.doi.org/10.1135/cccc2008169.

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A theoretical study of chiral recognition in bicyclic guanidines has been carried out by means of B3LYP/6-31+G(d,p) DFT calculations. A series of complexes between protonated 4,8-dimethyl-1,5,7-triazabicyclodecene (DTBD) and 2,5-disubtituted chiral cyclopentanones have been evaluated for chiral recognition, both in the gas phase and in benzene solution as per the polarizable continuum model (PCM) and analyzed by AIM and NBO methodologies. An inversion in the sense of chiral recognition has been observed between gas phase and solvated results for cyclopentanone complexes. Among the different co

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Cervantes-Navarro, Francisco, and Daniel Glossman-Mitnik. "The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents." Journal of Chemistry 2013 (2013): 1–4. http://dx.doi.org/10.1155/2013/153126.

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The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.

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41

GLINMA, Bienvenu, Assongba Gaston KPOTIN, Finagnon Hyacinthe AGNIMONHAN, Fernand GBAGUIDI, and Yacole Guy Sylvain ATOHOUN. "Theoretical calculation of 13C and 1H NMR of 7-methoxy-1-tetralone thiosemicarbazone and 7-methoxy-1-tetralone 4-phenyl-3-thiosemicarbazone." Journal of Scientific and Engineering Research 8, no. 12 (2021): 129–36. https://doi.org/10.5281/zenodo.10620164.

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<strong>Abstract</strong> In this work, we report the geometrical parameters and the <sup>13</sup>C and <sup>1</sup>H chemical shift of two thiosemicarbazones. The calculation are carried out by using DFT/6-31G(d,p) for the optimization of the geometrical parameters. The global reactivity indices are calculated for both molecule. For NMR calculation DFT method with 6-311G(d,p) and cc-PVTZ basis set and GIAO method are used. To take account the solvent the Polarizable Continuum Model (PCM) is used, but it not modify significantly the result obtained in gas phase. The results obtained are close

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Al-Ahmary, Khairia M., Fatimah A. Alshehri, Faten M. Atlam, and Mohamed K. Awad. "Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations of Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4,6-Dimethylpyridine." Open Journal of Physical Chemistry 10, no. 01 (2020): 1–32. http://dx.doi.org/10.4236/ojpc.2020.101001.

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Xue, Yunsheng, Jie Mou, Yi Liu, Xuedong Gong, Yihua Yang, and Lin An. "An ab initio simulation of the UV/Visible spectra of substituted chalcones." Open Chemistry 8, no. 4 (2010): 928–36. http://dx.doi.org/10.2478/s11532-010-0058-3.

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AbstractThe electronic absorption spectra of 29 phenyl-ring substituted chalcones have been investigated with the time-dependent density functional theory (TD-DFT) and polarizable continuum TD-DFT (PCM-TD-DFT). It turns out that the hybrid PBE1PBE functional with the 6-31G basis set provide reliable λmax when the solvent effects are included in the model. Comparisons with experimental values lead to a mean absolute error of 12 nm (0.136 eV). Moreover, the observed substituent effects are reproduced by calculation qualitatively. The λmax of substituted chalcone in phenyl ring A is less sensitiv

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Dudev, Todor, Sonia Ilieva, and Lyudmila Doudeva. "How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculations." Physical Chemistry Chemical Physics 20, no. 38 (2018): 24633–40. http://dx.doi.org/10.1039/c8cp04050h.

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XU, SI-CONG, YI REN, LI WAN, et al. "DFT INSIGHT INTO THE UV-VIS SPECTRA AND RADICAL SCAVENGING ACTIVITY OF AURANTIO-OBTUSIN." Journal of Theoretical and Computational Chemistry 12, no. 04 (2013): 1350024. http://dx.doi.org/10.1142/s0219633613500247.

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Aurantio-obtusin (2,6,8-trihydroxy-1,7-dimethoxy-3-methyl anthraquinone), an anthraquinone derivative isolated from the seeds of Cassia tora L., has been studied by DFT calculations at the B3LYP/6-311+g(2df,p)//B3LYP/6–31G(d,p) level in vacuum and in methanol polarized continuum model (PCM). Eight conformers have been located by conformational search and optimization. Our results indicate that the titled compound has planar structures, and five intramolecular hydrogen bonds are found in the lowest-energy structure, including three OH⋯O and two CH⋯O hydrogen bonds. The electronic spectra in met

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RAISSI, HEIDAR, FARZANEH FARZAD, SHAHIRA ESLAMDOOST, and FARIBA MOLLANIA. "CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL: AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES." Journal of Theoretical and Computational Chemistry 12, no. 04 (2013): 1350025. http://dx.doi.org/10.1142/s0219633613500259.

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In the present work a conformational analysis of 3-amino-propeneselenal (APS) was performed using several computational methods, including DFT (B3LYP), MP2 and G2MP2. Harmonic vibrational frequencies were estimated at the same levels to confirm the nature of the stationary points found and also to account for the zero point vibrational energy (ZPVE) correction. Two intramolecular hydrogen bonds (HBs) established between the polar groups were identified by the structural geometric parameters. The excited-state properties of intramolecular hydrogen bonding in hydrogen bonded systems have been in

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RAMALHO, TEODORICO C., ELAINE F. F. DA CUNHA, and RICARDO BICCA DE ALENCASTRO. "THEORETICAL STUDY OF ADIABATIC AND VERTICAL ELECTRON AFFINITY OF RADIOSENSITIZERS IN SOLUTION PART 2: ANALOGUES OF TIRAPAZAMINE." Journal of Theoretical and Computational Chemistry 03, no. 01 (2004): 1–13. http://dx.doi.org/10.1142/s0219633604000866.

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Tirapazamine is a radiosensitizer, whose biological activity is associated to its electron affinity (EA). The electron affinity can be divided in two main processes: Vertical and Adiabatic. In this work, we calculated the EAs of nitroimidazoles (Fig. 2) using HF and DFT methods and evaluated solvent effects (water and carbon tetrachloride) on EAs. For water, we combined the Polarized Continuum Model (PCM) and free energy perturbation (Finite Difference Thermodynamic Integration, FDTI) methods. For carbon tetrachloride, we used the FDTI method. The values of adiabatic EA obtained are in agreeme

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Molski, Marcin. "Theoretical Insight into Psittacofulvins and Their Derivatives." Molecules 29, no. 12 (2024): 2760. http://dx.doi.org/10.3390/molecules29122760.

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Psittacofulvins are polyenal dyes responsible for coloring parrot feathers and protecting them against photo-oxidation, harmful radicals, and bacterial degradation. To explain the unusual properties of these compounds, the thermodynamic and global chemical activity descriptors characterizing four natural and three synthetic psittacofulvins, as well as their hydroxyl, carboxyl and dialdehyde derivatives, were determined. To this aim, the DFT method at the B3LYP/QZVP theory level and the C-PCM solvation model were used. The calculations enabled the selection of the projected compounds for the gr

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Chruszcz-Lipska, Katarzyna, and Elżbieta Szostak. "A Study of the Structure of an Anion Exchange Resin with a Quaternary Ammonium Functional Group by Using Infrared Spectroscopy and DFT Calculations." Materials 17, no. 24 (2024): 6132. https://doi.org/10.3390/ma17246132.

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The large numbers of ion exchange resins used in various industries (food, pharmaceutitics, mining, hydrometallurgy), and especially in water treatment, are based on cross-linked polystyrene and divinylbenzene copolymers with functional groups capable of ion exchange. Their advantage, which makes them environmentally friendly, is the possibility of their regeneration and reuse. Taking into account the wide application of these materials, styrene–divinylbenzene resin with a quaternary ammonium functional group, Amberlite®IRA402, was characterized using a well-known and widely used method, FT-IR

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Ahmed, Samy M., Ibrahim A. Shaaban, Elsayed H. El-Mossalamy, and Tarek A. Mohamed. "Synthesis, Conformational Analysis, Infrared, Raman and UV-Visible Spectra of Novel Schiff Bases compiled with DFT Calculations." Combinatorial Chemistry & High Throughput Screening 23, no. 7 (2020): 568–86. http://dx.doi.org/10.2174/1386207323666200127161207.

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Objective: Two novel Schiff bases named, 2-((2-Hydroxybenzylidene)amino)-4,5,6,7- tetrahydrobenzo[b] thiophene-3-carbonitrile (BESB1) and 2-((Furan-2-ylmethylene)amino)-4,5,6, 7-tetrahydro-benzo[b]thiophene-3-carbonitrile (BESB2) were synthesized. Methods: The structures were characterized based on CHN elemental analysis, mid-infrared (400– 4000 cm-1), Raman (100-4000 cm-1), 1H NMR, mass and UV-Vis spectroscopic measurements. In addition, quantum mechanical calculations using DFT-B3LYP method at 6-31G(d) basis set were carried out for both Schiff bases. Initially, we have carried out complete

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