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Journal articles on the topic 'Adiabatic electron affinity'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

Francisco, Joseph S., and John W. Thoman. "Adiabatic ionization potential and electron affinity of formaldehyde." Chemical Physics Letters 300, no. 5-6 (1999): 553–60. http://dx.doi.org/10.1016/s0009-2614(98)01447-x.

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2

Ma, Z. ‐X, C. ‐L Liao, C. Y. Ng, Ngai Ling Ma, and Wai‐Kee Li. "Adiabatic ionization energy and electron affinity of CH2Br." Journal of Chemical Physics 99, no. 9 (1993): 6470–73. http://dx.doi.org/10.1063/1.465864.

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3

Pei, Hui Yi, Ai Fang Gao, and Zhen Ya Zhu. "The DFT Quantum Chemistry Study of Hexafluorobenzene." Advanced Materials Research 610-613 (December 2012): 106–10. http://dx.doi.org/10.4028/www.scientific.net/amr.610-613.106.

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The molecular structures, electron affinities, and dissociation energies of the C6F6molecule have been determined using seven hybrid and pure density functional theory (DFT) methods and the DZP++ basis set. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the B3PW91 and B3LYP levels, are 0.59 and 0.69 eV, respectively. The first dissociation energies De(C6F5-F) for the neutr

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4

Gong, Liangfa, Jieming Xiong, Xinmin Wu, Chuansong Qi, Wei Li, and Wenli Guo. "Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-." International Journal of Molecular Sciences 10, no. 7 (2009): 3128–48. http://dx.doi.org/10.3390/ijms10073128.

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The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F− species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br…O2…O2 complexes possess 3A' electronic state for neutral molecule and 4A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The EAad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies De (BrO4F → BrO4-mF + Om)

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5

CHEN, EDWARD S., and EDWARD C. M. CHEN. "THE HYLLERAAS BINDING ENERGY OF HYDRIDE AND ELECTRON AFFINITIES." Journal of Theoretical and Computational Chemistry 12, no. 04 (2013): 1350016. http://dx.doi.org/10.1142/s0219633613500168.

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The normalized electron affinity of the hydrogen atom, is the fundamental measure of anionic electron correlation. The three-body H (−) and AB(−) systems analogous to Efimov three-body bosons support multiple excited states. The first complete set of ground state electron affinities of the main group atoms and homonuclear diatomic molecules are reported using the Hylleraas variational binding energy of the hydride anion. Thermal electron affinities and activation energies for the formation of the 27 bonding states of O 2(−) are reported from electron capture detector and atmospheric pressure n

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6

Francisco, Joseph S., Srinivasan Parthiban, and Timothy J. Lee. "Adiabatic electron affinity and ionization potential for BrO radical." Journal of Chemical Physics 109, no. 24 (1998): 10818–22. http://dx.doi.org/10.1063/1.477778.

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7

Pei, Hui Yi, and Ai Fang Gao. "The Electron Affinities of the Alkyldithio Radicals and their Anions." Advanced Materials Research 512-515 (May 2012): 2059–63. http://dx.doi.org/10.4028/www.scientific.net/amr.512-515.2059.

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The electron affinities of the CnH2n+1SS/CnH2n+1SS- (n=1-5) species have been determined using four different density functional or hybrid Hartree-Fock density functional methods. The basis set used in this work is of double- plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the DZP++ B

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8

Hirata, Keisuke, Keishiro Yamashita, Satoru Muramatsu, et al. "Anion photoelectron spectroscopy of free [Au25(SC12H25)18]−." Nanoscale 9, no. 36 (2017): 13409–12. http://dx.doi.org/10.1039/c7nr04641c.

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9

D.S., ODINTSOV, IRTEGOVA I.G., OS'KINA I.A., and SHUNDRIN L.A. "SYNTHESIS AND ELECTROCHEMICAL REDUCTION OF 2-METHYL-9H-SELENOXANTHEN-9-ONE." Chemistry for Sustainable Development 31, no. 6 (2023): 652–58. http://dx.doi.org/10.15372/csd2023513.

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2-Methyl-9H-selenoxanthen-9-one (selenoxanthone) 1 was obtained by the reaction of bis-(2-carboxyphenyl)diselenide with toluene in concentrated sulphuric acid. It is demonstrated by means of cyclic voltammetry, EPR spectroscopy and quantum chemical DFT calculations that the electrochemical reduction (ECR) of selenoxanthone 1 in acetonitrile is a one-electron reversible process with the formation of a long-lived radical anion having a similar type of the highest occupied molecular orbital (HOMO) to the radical anions of the thioxanthone series. The ECR potential of selenoxanthone 1 is found to

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10

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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11

Kraemer, W. P., V. Špirko, P. A. Malmqvist, and B. O. Roos. "Inversion-vibration energies of CH3− and adiabatic electron affinity of CH3." Journal of Molecular Spectroscopy 147, no. 2 (1991): 526–40. http://dx.doi.org/10.1016/0022-2852(91)90076-m.

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12

Karwowski, Boleslaw. "Ionisation potential and electron affinity of free 5′,8-cyclopurine-2′-deoxynucleosides. DFT study in gaseous and aqueous phase." Open Chemistry 8, no. 1 (2010): 70–76. http://dx.doi.org/10.2478/s11532-009-0105-0.

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AbstractOxidatively generated damage to DNA frequently appears in the human genome as an effect of aerobic metabolism or as the result of exposure to exogenous oxidizing agents. Due to these facts it was decided to present, for the first time, the electron affinity, ionization potential of 5′,8-cyclo-2′-deoxyadenosine/guanosine (cdA, cdG) in their 5′R and 5′S diastereomeric forms. For all points of quantum mechanics studies presented, the density functional theory (DFT) with B3LYP parameters on 6-311++G** basis set level was used. The zero-point vibrational corrected adiabatic electron affinit

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13

Karwowski, Boleslaw T. "The Consequence of the Presence of Ribonucleotide for ds-DNA’s Electronic Properties: Preliminary Theoretical Studies." Cells 14, no. 12 (2025): 881. https://doi.org/10.3390/cells14120881.

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The genome is continuously exposed to different harmful factors whose activity causes different types of lesions. On the other hand, during the DNA replication process, a ribonucleoside (rN) can be inserted more frequently than the occurrence of DNA damage in the genome. Notably, it can be expected that their presence and chemical lability change the electronic properties of the double helix. In this study, a short ds-oligo with a single rN was taken into consideration. The ground-state molecular geometry was obtained at the M06-2x/D95* level of theory in the aqueous phase, while the energy an

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14

Karwowski, Boleslaw T. "A Comparison of the Electronic Properties of Selected Antioxidants Vitamin C, Uric Acid, NAC and Melatonin with Guanosine Derivatives: A Theoretical Study." Molecules 29, no. 24 (2024): 5944. https://doi.org/10.3390/molecules29245944.

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Each cell in the human body is continually exposed to harmful external and internal factors. During evolution, cells have developed various defence systems, divided into enzymatic and non-enzymatic types, to which low-weight molecule antioxidants belong. In this article, the ionisation potential and electron affinity, as well as global reactivity descriptors of Vitamin C, Melatonin, Uric Acids, and N-acetyl-L-cysteine, were theoretically investigated at the MP-2/aug-cc-pVTZ level of theory in the condensed (aqueous) phase. The vertical ionisation potential and electron affinity are discussed i

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15

Tayupov, Mansaf, Angelina Markova, Aleksey Safronov, and Rustam Rakhmeev. "Electron Affinity Evaluation Using Anion Lifetime for p-Coumaric and Coumarin-3-Carboxylic Acids." Mathematical Physics and Computer Simulation, no. 2 (May 2023): 61–72. http://dx.doi.org/10.15688/mpcm.jvolsu.2023.2.6.

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The molecules of p-coumaric and coumarin-3-carboxylic acids were studied by the method of mass spectrometry of negative ions of resonant electron attachment. The average lifetime of negative molecular ions relative to spontaneous electron emission has been experimentally measured. With Arrhenius approximation, the value of the adiabatic electron affinity (EAa) was estimated. It is established that the theoretical values of EAa calculated by the B3LYP/6-31+G(d) method with minimal addition of diffuse functions as the difference of the total energies of the neutral molecule and the radical anion

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16

Vaval, Nayana, Prashant Manohar, and Sourav Pal. "Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method." Collection of Czechoslovak Chemical Communications 70, no. 7 (2005): 851–63. http://dx.doi.org/10.1135/cccc20050851.

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The ionization potentials and excitation energies of halogen monoxides and dihalogen oxides are studied using fully size-extensive Fock space version of multi-reference coupled-cluster theory. The low-lying excited states of ClO-, FO-, Cl2O and F2O are obtained along with the ionization spectra of Cl2O and F2O. The adiabatic electron affinity of ClO, FO and the vertical detachment energy of ClO- and FO- are also presented.

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17

Tayupov, Mansaf, Rustam Rakhmeev, Nail Asfandiarov, and Stanislav Pshenichnyuk. "Determination of Electron Affinity on the Base of Experimentally Measured Lifetime of Negative Molecular Ions of Coumarin Derivatives." Mathematical Physics and Computer Simulation, no. 3 (December 2020): 45–59. http://dx.doi.org/10.15688/mpcm.jvolsu.2020.3.5.

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Resonance attachment of low-energy (0–15 eV) electrons to molecules of 4.7- and 6.7-dihydroxycoumarin was investigated by means of negative ion mass spectrometry. These natural compounds possess biological activity associated with antioxidant and bactericidal properties. The most probable structures of the fragment negative ions ([M – H]–, [M – 2H]–, [M – СО]–, [M – СОH]–, [M – СООH]– etc.) were predicted by means of analysis of decay channels for the molecular negative ions using the results of density functional theory calculations. Mean lifetime for molecular negative ions of 4.7-dihydroxyc

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18

Gooniah, Kevin, Hanshika Jhurree, Dooshika Shiwpursad, et al. "Structural, Spectroscopic, and Energetic Parameters of Diatomic Molecules Having Astrophysical Importance." Zeitschrift für Naturforschung A 72, no. 10 (2017): 923–32. http://dx.doi.org/10.1515/zna-2017-0176.

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AbstractThis research investigates molecular parameters such as equilibrium structure, dipole moment, rotational constant, harmonic frequency, adiabatic electron affinity, atomisation energy, and ionisation potential of some identified diatomic molecules in interstellar/circumstellar medium. A theoretical understanding of the molecular properties of the investigated molecules is obtained using the popular B3LYP hybrid density functional with four basis sets: 6-311++G(2df,2pd), 6-311++G(3df,3pd), cc-pVTZ, and aug-cc-pVTZ. The computed data conform very well with available experimental and theor

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19

Salzner, Ulrike, and Paul von Ragué Schleyer. "A successful ab initio study of the adiabatic electron affinity of the methyl radical." Chemical Physics Letters 199, no. 3-4 (1992): 267–74. http://dx.doi.org/10.1016/0009-2614(92)80117-t.

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20

Grein, Friedrich. "Theoretical studies on ClOO — electronic spectra, ionization potential, and electron affinity." Canadian Journal of Physics 89, no. 8 (2011): 891–97. http://dx.doi.org/10.1139/p11-076.

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Vertical excitation energies and oscillator strengths of doublet and quartet states of ClOO, covering doublet states up to 7.5 eV and quartet states up to 9 eV, were obtained by multireference configuration interaction calculations. Strong absorptions from the X2A″ ground state are predicted at 186 and 235 nm. Experimentally, a maximum has been found near 248 nm. The grouping of excited states, with twelve low-lying doublet states and three low-lying quartet states, is explained by the interaction of the 2P ground state of Cl with the π*2 states 3Σg–, 1Δg, and 1Σg+ of O2. Potential energy curv

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21

Tayupov, Mansaf, Rustam Rakhmeev, Angelina Markova, and Aleksey Safronov. "Methods of Dissociative Electron Capture Spectroscopy and Density Functional Theory for Modeling the Biological Activity of Quinoxalin Derivatives." Mathematical Physics and Computer Simulation, no. 2 (July 2021): 54–67. http://dx.doi.org/10.15688/mpcm.jvolsu.2021.2.5.

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The molecules of 2-methylquinoxalin and 2,3-dimethylquinoxalin were studied by mass spectrometry of negative ions of resonant capture of slow (0-15 eV) electrons. These compounds have antimicrobial, antifungal, bactericidal and preservative properties, and are widely used in medicine and the food industry. The average lifetime of molecular negative ions (NI)relative to electron auto-cleavage is measured experimentally. The most probable structures of fragment ions ([M – H]–, formed during the decay of molecular NI, are revealed. Within the framework of the Arrhenius approximation, the value of

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22

Asfandiarov, N. L., R. G. Rakhmeev, A. M. Safronov, and S. A. Pshenichnyuk. "Electron Capture Dissociation by Triclocarban Molecules." Журнал физической химии 97, no. 9 (2023): 1254–61. http://dx.doi.org/10.31857/s0044453723090029.

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The formation and decay of molecular negative ions (MNIs) formed during resonant scattering of electrons by triclocarban molecules were studied by dissoiative electron attachment (DEA) spectroscopy. The most intense channel observed in the mass spectrum are MNIs formed at the thermal energy of trapped electrons with a lifetime relative to electron autodetachment of ~2800 μs. The experimental results were interpreted using CAM-B3LYP/6-311+G(d,p) calculations, which made it possible to reveal a number of important features of the geometry of molecular and fragment negative ions. Namely, the most

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23

Belayouni, Sana, Chedli Ghanmi, and Hamid Berriche. "Adiabatic and quasi-diabatic investigation of the strontium hydride cation SrH+: structure, spectroscopy, and dipole moments." Canadian Journal of Physics 94, no. 9 (2016): 791–802. http://dx.doi.org/10.1139/cjp-2015-0801.

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Ab initio investigation has been performed for the strontium hydride cation SrH + using a standard quantum chemistry approach. It is based on the pseudopotentials for atomic core representations, Gaussian basis sets, as well as with full configuration interaction calculations. A diabatisation procedure based on the effective hamiltonian theory and an effective metric is used to produce the quasi-diabatic potential energy. Adiabatic and quasi-diabatic potential energy curves and their spectroscopic parameters for the ground and many excited electronic states of 1,3Σ+, 1,3Π, and 1,3Δ symmetries

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24

Calaminici, Patrizia, Roberto Flores–Moreno, and Andreas M. Köster. "A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O−." Computing Letters 1, no. 4 (2005): 164–71. http://dx.doi.org/10.1163/157404005776611420.

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Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O- were studied in order to determinethe ground state structures. For both systems a planar C2vstructure with an edge-boundoxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtai

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25

Karwowski, Boleslaw. "The influence of (5′R) and (5′S)-5′,8-cyclo-2′-deoxyadenosine for the electronic properties of nucleosides pairs. The theoretical quantum mechanics studies." Open Chemistry 11, no. 7 (2013): 1079–90. http://dx.doi.org/10.2478/s11532-013-0242-3.

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AbstractOxidatively generated damage to DNA frequently appears in the human genome as the effect of aerobic metabolism or as the result of exposure to exogenous oxidizing agents such as ionization radiation. In this paper, for the first time, the electronic properties of nucleoside pairs containing 5′,8-cyclo-2′-deoxyadenosine (cdA) in their 5′R and 5′S diastereomeric forms (cdA(R)::T and cdA(S)::T) as the simplest model of ds-DNA have been discussed. The following values of the selected electronic parameters, measured in eV, were found for cdA(R)::T, cdA(S)::T, and dA::T, respectively, adiaba

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26

Han, Peilin, Fengli Chai, Bolin Qiao, and Chunhui Liu. "The Studies on Structure and Stability of CaBn Clusters." Molecules 24, no. 6 (2019): 1011. http://dx.doi.org/10.3390/molecules24061011.

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Calcium-boron systems have excellent properties of hardness, strength, and chemical stability, and we studied a series of CaBn clusters to investigate their structures and relative stability. The results showed the most stable structures of CaBn clusters are not planar. The B atoms tend to get together and form the planar ring to stabilize the structure, and the Ca atoms are coordinated to the periphery of the formations. The average binding energy (Eb), fragmentation energy (EF), second-order energy difference (Δ2E), adiabatic detachment energy (ADE), and adiabatic electron affinity (AEA) of

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27

Kepceoğlu, Abdullah, and Yavuz Ekincioğlu. "Theoretical Investigation of the Molecular Properties of the Fluoroaniline and Fluoroanisole Isomers." Düzce Üniversitesi Bilim ve Teknoloji Dergisi 13, no. 1 (2025): 64–94. https://doi.org/10.29130/dubited.1396459.

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This research paper aims to analyse the molecular properties of fluoroaniline and fluoroanisole isomers through a range of theoretical methods. These methods include optimization of molecular structures, conformational analysis, and calculation of nonlinear optics (NLO) properties, frontier molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies, chemical reactivity descriptors (ionization potentials - vertical and adiabatic, electron affinity, chemical hardness, softness, and electronegativity), molecular electrostatic potential (MEP), natural bonding orbital (NBO), and UV-Vis spectra. T

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28

Д.С., ОДИНЦОВ, ИРТЕГОВА И.Г., ОСЬКИНА И.А. та ШУНДРИН Л.А. "СИНТЕЗ И ЭЛЕКТРОХИМИЧЕСКОЕ ВОССТАНОВЛЕНИЕ 2-МЕТИЛ-9Н-СЕЛЕНОКСАНТЕН-9-ОНА". Химия в интересах устойчивого развития 31, № 6 (2023): 671–77. http://dx.doi.org/10.15372/khur2023513.

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Взаимодействием бис-(2-карбоксифенил)диселенида с толуолом в концентрированной серной кислоте получен 2-метил-9Н-селеноксантен-9-он (селеноксантон) 1. Методами циклической вольтамперометрии, ЭПР-спектроскопии и квантово-химических DFT-расчетов показано, что его электрохимическое восстановление (ЭХВ) в ацетонитриле представляет собой одноэлектронный обратимый процесс с образованием долгоживущего анион-радикала, имеющего сходный тип однократно занятой молекулярной орбитали (ОЗМО) с анион-радикалами тиоксантонового ряда. Установлено, что потенциал ЭХВ селеноксантона 1 менее отрицателен, чем соотв

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29

Bell, Michael, Anil Kumar, and Michael D. Sevilla. "Electron-Induced Repair of 2′-Deoxyribose Sugar Radicals in DNA: A Density Functional Theory (DFT) Study." International Journal of Molecular Sciences 22, no. 4 (2021): 1736. http://dx.doi.org/10.3390/ijms22041736.

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In this work, we used ωB97XD density functional and 6-31++G** basis set to study the structure, electron affinity, populations via Boltzmann distribution, and one-electron reduction potentials (E°) of 2′-deoxyribose sugar radicals in aqueous phase by considering 2′-deoxyguanosine and 2′-deoxythymidine as a model of DNA. The calculation predicted the relative stability of sugar radicals in the order C4′• > C1′• > C5′• > C3′• > C2′•. The Boltzmann distribution populations based on the relative stability of the sugar radicals were not those found for ionizing radiation or OH-radical a

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Gallup, G. A. "The structures of c-C4F8 and c-C4F8- and the adiabatic electron affinity of c-C4F8." Chemical Physics Letters 399, no. 1-3 (2004): 206–9. http://dx.doi.org/10.1016/j.cplett.2004.09.147.

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31

Zakrzewski, Vyacheslav G., and Wolfgang Niessen. "Structures, stabilities and adiabatic ionization and electron affinity energies of small sulfur clustersS 3-S 5." Theoretica Chimica Acta 88, no. 1 (1994): 75–96. http://dx.doi.org/10.1007/bf01113735.

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32

Lu, J., Abraham F. Jalbout, and Zhongxiang Zhou. "Covalent anion of Li(HF) 3-system. An ab initio study." Ecletica Quimica 32, no. 2 (2007): 55–59. http://dx.doi.org/10.26850/1678-4618eqj.v32.2.2007.p55-59.

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In this paper, we report the stability of the Li(HF) 3- molecular anion calculated at the MP2/6-31++G** and CCSD(T)/6-31++G** level of theory. Five possible conformers of Li(HF) 3- molecular anionshave been determined employing ab initio MP2 method with 6-31++G** basis set. The most stableconformer of five Li(HF) 3- anions is in a cyclic ring structure Li(HF) 3- (1). From our calculations we showthat the molecule is stable towards electron attachment, with an electron adiabatic electron affinity(AEA) of 199.5 meV (233.1 meV with zero point energy correction) and 471.3 meV at the MP2 andCCSD(T)

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Calaminici, Patrizia, and Marcela R. Beltrán. "A Density Functional Study of Structure and Stability of Ni8, Ni8 + and Ni8 − Cluster." Computing Letters 1, no. 4 (2005): 172–82. http://dx.doi.org/10.1163/157404005776611376.

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Density functional calculations of neutral, cationic and anionic nickel octamer are presented. The structure optimization and frequency analysis were performed on the local density approximation (LDA) level with the exchange correlation functional by Vosko,Wilk and Nusair (VWN). Improved calculations for the stability were based on the generalized gradient approximation (GGA) where the exchange correlation functional of Perdew and Wang (PW) was used. For neutral, cationic and anionic cluster several isomers and different spin multiplicities were investigated in order to find the lowest structu

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34

JALBOUT, A. F., A. DE LEON, L. ADAMOWICZ, et al. "THEORETICAL, EMPIRICAL AND EXPERIMENTAL ELECTRON AFFINITIES OF SF6: SOLVING THE DENSITY FUNCTIONAL ENIGMA." Journal of Theoretical and Computational Chemistry 06, no. 04 (2007): 747–59. http://dx.doi.org/10.1142/s0219633607003465.

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We postulate that the adiabatic electron affinity of SF6 is 2.40(10) eV, obtained from the photodetachment onset, 3.2(1) eV and a rearrangement energy of 0.8(1) eV. This eliminates the perceived "SF6 density functional enigma". All of the experimental electron affinities are evaluated and 14 significantly different values selected to construct empirical anionic Morse potentials. These values are (in eV): 2.40(10) 2.20(10), 2.00(10), 1.80(10), 1.60(10), 1.20(10), 1.07(7), 0.93(10), 0.80(10), 0.63(10), 0.43(10), 0.30(10), 0.10(10), and 0.0(2). Comparisons are made to theoretical calculations and

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35

Karwowski, Boleslaw T. "The Influence of Oxidized Imino-Allantoin in the Presence of OXOG on Double Helix Charge Transfer: A Theoretical Approach." International Journal of Molecular Sciences 25, no. 11 (2024): 5962. http://dx.doi.org/10.3390/ijms25115962.

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The genome is continuously exposed to a variety of harmful factors that result in a significant amount of DNA damage. This article examines the influence of a multi-damage site containing oxidized imino-allantoin (OXIa) and 7,8-dihydro-8-oxo-2′-deoxyguanosine (OXOdG) on the spatial geometry, electronic properties, and ds-DNA charge transfer. The ground stage of a d[A1OXIa2A3OXOG4A5]*d[T5C4T3C2T1] structure was obtained at the M06-2X/6-D95**//M06-2X/sto-3G level of theory in the condensed phase, with the energies obtained at the M06-2X/6-31++G** level. The non-equilibrated and equilibrated solv

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Gao, Aifang, and Aiguo Li. "Tests of second-generation and third-generation density functionals for electron affinities of the alkylthio radicals." Journal of Theoretical and Computational Chemistry 13, no. 04 (2014): 1450030. http://dx.doi.org/10.1142/s0219633614500308.

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The molecular structures and electron affinities of the R – S / R – S -( R = CH 3, C 2 H 5, n- C 3 H 7, n- C 4 H 9, n- C 5 H 11, i- C 3 H 7, i- C 4 H 9, t- C 4 H 9) species have been studied using 17 pure and hybrid density functionals (five generalized gradient approximation (GGA) methods, six hybrid GGAs, one meta GGA method and five hybrid meta GGAs). The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted by DZP++. The geometries are fully optimized with each DFT method and discussed. Harmonic vibrational frequencies

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Basumallick, Suhita, Mihai V. Putz, and Sourav Pal. "Three-Body Excitations in Fock-Space Coupled-Cluster: Fourth Order Perturbation Correction to Electron Affinity and Its Relation to Bondonic Formalism." International Journal of Molecular Sciences 22, no. 16 (2021): 8953. http://dx.doi.org/10.3390/ijms22168953.

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In this paper, we present a formulation of highly correlated Fock-space multi-reference coupled-cluster (FSMRCC) methods, including approximate triples on top of the FSMRCC with singles and doubles, which correct the electron affinities by at least at third and up to the fourth order in perturbation. We discuss various partial fourth-order schemes, which are reliable and yet computationally more efficient than the full fourth-order triples scheme. The third-order scheme is called MRCCSD+T*(3). We present two approximate fourth-order schemes, MRCCSD+T*−a(4) and MRCCSD+T*(4). The results that ar

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Masubuchi, Tsugunosuke, Yoshito Sugawara, and Atsushi Nakajima. "Adiabatic electron affinity of pentacene and perfluoropentacene molecules studied by anion photoelectron spectroscopy: Molecular insights into electronic properties." Journal of Chemical Physics 145, no. 24 (2016): 244306. http://dx.doi.org/10.1063/1.4973012.

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Dong, Caixia, Limin Han, Jucai Yang, and Lin Cheng. "Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSin0/-/2- (n = 6–16)." International Journal of Molecular Sciences 20, no. 12 (2019): 2933. http://dx.doi.org/10.3390/ijms20122933.

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We have carried out a global search of systematic isomers for the lowest energy of neutral and Zintl anionic Zr-doped Si clusters ZrSin0/-/2- (n = 6–16) by employing the ABCluster global search method combined with the mPW2PLYP double-hybrid density functional. In terms of the evaluated energies, adiabatic electron affinities, vertical detachment energies, and agreement between simulated and experimental photoelectron spectroscopy, the true global minimal structures are confirmed. The results reveal that structural evolution patterns for neutral ZrSin clusters prefer the attaching type (n = 6–

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Magalhães, Isaac O. M., Benedito J. C. Cabral, and João B. L. Martins. "Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H2S∙∙∙SO2." Molecules 28, no. 18 (2023): 6656. http://dx.doi.org/10.3390/molecules28186656.

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The present study employs high-level ab initio calculations to investigate the structure, vibrational frequencies, and electronic properties of H2S∙∙∙SO2. The analysis of vibrational frequencies reveals an intramolecular vibrational energy transfer phenomenon, where energy from the stretching modes of H2S is transferred to the ν1s mode of SO2. At the CCSD(T)/aug-cc-pVQZ level, the interaction energy between H2S and SO2 is predicted to be 2.78 kcal/mol. Electron propagator theory calculations yield a HOMO–LUMO gap of 8.24 eV for H2S∙∙∙SO2. Furthermore, by utilizing ab initio results for the adi

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Karwowski, Bolesław T. "The Influence of Clustered DNA Damage Containing Iz/Oz and OXOdG on the Charge Transfer through the Double Helix: A Theoretical Study." Molecules 29, no. 12 (2024): 2754. http://dx.doi.org/10.3390/molecules29122754.

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The genome—the source of life and platform of evolution—is continuously exposed to harmful factors, both extra- and intra-cellular. Their activity causes different types of DNA damage, with approximately 80 different types of lesions having been identified so far. In this paper, the influence of a clustered DNA damage site containing imidazolone (Iz) or oxazolone (Oz) and 7,8-dihydro-8-oxo-2′-deoxyguanosine (OXOdG) on the charge transfer through the double helix as well as their electronic properties were investigated. To this end, the structures of oligo-Iz, d[A1Iz2A3OXOG4A5]*d[T5C4T3C2T1], a

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Ramalho, Teodorico C., Ricardo Bicca de Alencastro, Mauro Aquiles La-Scalea, and José Daniel Figueroa-Villar. "Theoretical evaluation of adiabatic and vertical electron affinity of some radiosensitizers in solution using FEP, ab initio and DFT methods." Biophysical Chemistry 110, no. 3 (2004): 267–79. http://dx.doi.org/10.1016/j.bpc.2004.03.002.

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Seval, Çapanlar, and Kemal Garip Ali. "The influence of boron impurity for the adiabatic charging energies of thiol-ended thiophene: A DFT study." Journal of Indian Chemical Society Vol. 97, May 2020 (2020): 767–71. https://doi.org/10.5281/zenodo.5655021.

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Department of Chemistry, Department of Physics, Zonguldak Bulent Ecevit University, Zonguldak, Turkey <em>E-mail</em>: akemal.garip@beun.edu.tr <em>Manuscript received online 30 December 2019, revised 24 February 2020, accepted 26 February 2020</em> In this study, the charging energies of both modified and pure thiol-ended thiophene molecule were calculated with the quantum-chemical methods. The geometry optimizations of the molecules in gas phase have been performed for different charge states (+1, 0, –1) of the different boron impurity orientations at DFT level. The adiabatic ionizatio

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Karwowski, Boleslaw T. "The Electronic Property Differences between dA::dG and dA::dGoxo. A Theoretical Approach." Molecules 25, no. 17 (2020): 3828. http://dx.doi.org/10.3390/molecules25173828.

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The dA::dGoxo pair appearing in nucleic ds-DNA can lead to a mutation in the genetic information. Depending on the dGoxo source, an AT→GC and GC→AC transversion might be observed. As a result, glycosylases are developed during the evolution, i.e., OGG1 and MutY. While the former effectively removes Goxo from the genome, the second one removes adenine from the dA::dGoxo and dA:dG pair. However, dA::dGoxo is recognized by MutY as ~6–10 times faster than dA:dG. In this article, the structural and electronic properties of simple nucleoside pairs dA:dG, dC:::dGoxo, dC:::dG, dA::dGoxo in the aqueous

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Karwowski, Boleslaw T. "The Electronic Properties of Cordycepin in the Adenine Nucleoside Landscape: A Theoretical Approach." Molecules 30, no. 11 (2025): 2289. https://doi.org/10.3390/molecules30112289.

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The anticancer activity of 3′-deoxyadenosine (Cordycepin, or dCor) is known to be linked to the inhibition of the MAPK/ERK signalling and Hedgehog pathways, as well as the termination of primer elongation by primase in DNA lagging-strand synthesis. In this study, the electronic properties of dCor, 7,8-dihydro-8-oxo-3′-deoxyadenosine (OXOdCor), and 8-hydroxy-3′deoxyadenosie (HOdCor), together with their spin densities, charge distributions, and global reactive descriptors, have been taken into consideration at the M06-2x/6-31++G** level of theory in the aqueous phase. It was found that dCor pre

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Shchapin, Igor Yu, and Andrey I. Nekhaev. "The Boundary between Two Modes of Gas Evolution: Oscillatory (H2 and O2) and Conventional Redox (O2 Only), in the Hydrocarbon/H2O2/Cu(II)/CH3CN System." Hydrogen 4, no. 1 (2023): 74–102. http://dx.doi.org/10.3390/hydrogen4010006.

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During the oxidation of hydrocarbons using hydrogen peroxide solutions, the evolution of gaseous oxygen is a side and undesirable process, in which the consumption of the oxidizer is not associated with the formation of target products. Therefore, no attention is paid to the systematic study of the chemical composition of the gas and the mechanisms of its formation. Filling this gap, the authors discovered a number of new, previously unidentified, interesting facts concerning both gas evolution and the oxidation of hydrocarbons. In a 33% H2O2/Cu2Cl4·2DMG/CH3CN system, where DMG is dimethylglyo

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Hübner, Olaf, and Joachim Sauer. "Electronic States of Fe2S-/0/+." Collection of Czechoslovak Chemical Communications 68, no. 2 (2003): 405–22. http://dx.doi.org/10.1135/cccc20030405.

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The relative energies of a multitude of low-lying electronic states of Fe2S-/0/+ are determined by complete active space self-consistent field (CASSCF) calculations. The numerous states obtained are assigned to spin ladders. For selected states, dynamic correlation has been included by multireference configuration interaction (MRCI) and the structures of some high-spin states have been optimized by CASSCF/MRCI. Comparison is made with structures obtained by density-functional theoretical calculations. The ground states of Fe2S-/0/+ are 10B2, 1A1 and 8A2, respectively, and the total splittings

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Karwowski, Bolesław T. "FapydG in the Shadow of OXOdG—A Theoretical Study of Clustered DNA Lesions." International Journal of Molecular Sciences 24, no. 6 (2023): 5361. http://dx.doi.org/10.3390/ijms24065361.

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Genetic information, irrespective of cell type (normal or cancerous), is exposed to a range of harmful factors, which can lead to more than 80 different types of DNA damage. Of these, oxoG and FapyG have been identified as the most abundant in normoxic and hypoxic conditions, respectively. This article considers d[AFapyGAOXOGA]*[TCTCT] (oligo-FapyG) with clustered DNA lesions (CDLs) containing both the above types of damage at the M06-2x/6-31++G** level of theory in the condensed phase. Furthermore, the electronic properties of oligo-FapyG were analysed in both equilibrated and non-equilibrate

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Monzón-Bensojo, Jesús Francisco, Manuel A. Flores-Hidalgo, and Diana Barraza-Jiménez. "Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis." International Journal of Photoenergy 2019 (April 2, 2019): 1–17. http://dx.doi.org/10.1155/2019/7432848.

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Geometrical and electronic properties of the main photosynthetic pigments in higher plants such as chlorophylls and xanthophylls were studied to find potential candidates that were able to participate in an eventual zeolite-dye artificial antenna. CRDFT (chemical reactivity density functional theory) and TD-DFT (time-dependent DFT) methods were employed in ground-state and excited-state calculations, respectively. The evaluated electronic properties at the gas phase included (a) energies such as HOMO-LUMO band gap (H-L, ranging from 2.168 to 2.504 eV), adiabatic ionization potential (I, rangin

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Bâldea, Ioan. "Two Theorems and Important Insight on How the Preferred Mechanism of Free Radical Scavenging Cannot Be Settled. Comment on Pandithavidana, D.R.; Jayawardana, S.B. Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights. Molecules 2019, 24, 1646." Molecules 27, no. 22 (2022): 8092. http://dx.doi.org/10.3390/molecules27228092.

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Totally ignoring that the five enthalpies of reaction—bond dissociation enthalpy (BDE), adiabatic ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE)—characterizing the three free radical scavenging mechanisms—direct hydrogen atom transfer (HAT), sequential electron transfer proton transfer (SET-PT), and stepwise proton loss electron transfer (SPLET)—are not independent of each other, a recent publication on the antioxidant activity of dietary vitamins compared various vitamins and “found” different quantities, which should

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