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Journal articles on the topic 'M06-2X functional'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

ZHANG, YU, NING MA, and WEIZHOU WANG. "ASSESSMENT OF THE PERFORMANCE OF THE M05-CLASS AND M06-CLASS FUNCTIONALS FOR THE STRUCTURE AND GEOMETRY OF THE HYDROGEN-BONDED AND HALOGEN-BONDED COMPLEXES." Journal of Theoretical and Computational Chemistry 11, no. 06 (2012): 1165–73. http://dx.doi.org/10.1142/s0219633612500770.

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The M05-class (M05 and M05-2X) and M06-class (M06, M06-2X, M06-HF, and M06-L) functionals, developed by Zhao and Truhlar, have shown better performance than popular older DFT functionals in obtaining accurate binding energies of noncovalent complexes. However, the reliability of these functionals for the structure and geometry of noncovalent systems was seldom assessed. Here, using the MP2/aug-cc-pVTZ values as a benchmark, we assessed the performance of the M05-class and M06-class functionals for the structure and geometry of the hydrogen-bonded and halogen-bonded complexes. The results clear

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2

Huang, Fang, Jinliang Jiang, Mingwei Wen, and Zhi-Xiang Wang. "Assessing the performance of commonly used DFT functionals in studying the chemistry of frustrated Lewis pairs." Journal of Theoretical and Computational Chemistry 13, no. 01 (2014): 1350074. http://dx.doi.org/10.1142/s0219633613500740.

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The benchmark study has assessed the performance of 18 density functional theory (DFT) functionals, including GGAs, hybrid-GGAs, meta-GGAs, and hybrid meta-GGAs, in predicting bonding strength, barrier height and structure for systems involving Lewis acids and bases. Three databases were built for the study, including 15 bonding enthalpies of dative bonds (DBH15), 10 reaction barriers (BH10) and 10 X-ray structures (XCS10). Wavefunction-based ab initio calculations were also carried out for comparisons. The benchmark data were computed at the CCSD(T)/BSI//MP2/BSI(BSI=aug-cc-pVTZ) level. The 6-

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3

LIAO, MENG-SHENG, JOHN D. WATTS, and MING-JU HUANG. "ASSESSMENT OF SOME RECENTLY DEVELOPED DENSITY FUNCTIONALS FOR CALCULATIONS ON IRON PORPHYRINS." Journal of Theoretical and Computational Chemistry 07, no. 04 (2008): 615–28. http://dx.doi.org/10.1142/s0219633608004003.

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The behaviors of several recently developed density functionals (M05, M05-2x, M06, M06-2x, M06-L, KT1, KT2) in describing the spin-state energetics of iron porphyrins [ FeP , FeP ( Cl ), FeP ( THF )2, FeTpivPP ] have been investigated, where KT1 and KT2 are pure GGA (generalized gradient approximation) functionals; M06-L is a meta-GGA functional that contains the kinetic-energy density τ[=∑(∇ϕi)2]; M05, M05-2x, M06, and M06-2x are hybrid meta-GGA functionals that include both the kinetic-energy density and Hartree–Fock exchange. The results reveal that KT1 and KT2 are biased toward lower-spin

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4

Wang, Ying, Pragya Verma, Xinsheng Jin, Donald G. Truhlar, and Xiao He. "Revised M06 density functional for main-group and transition-metal chemistry." Proceedings of the National Academy of Sciences 115, no. 41 (2018): 10257–62. http://dx.doi.org/10.1073/pnas.1810421115.

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We present a hybrid metageneralized-gradient-approximation functional, revM06, which is based on adding Hartree–Fock exchange to the revM06-L functional form. Compared with the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-board accuracy for both main-group and transition-metal chemistry. The revM06 functional improves on the M06-2X functional for main-group and transition-metal bond energies, atomic excitation energies, isomerization energies of large molecules, molecular structures, and both weakly and strongly correlated ato

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5

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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6

Van Bay, Mai, Nguyen Khoa Hien, Phan Thi Diem Tran, et al. "TD‐DFT benchmark for UV‐Vis spectra of coumarin derivatives." Vietnam Journal of Chemistry 59, no. 2 (2021): 203–10. http://dx.doi.org/10.1002/vjch.202000200.

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AbstractThe predictive performances for maximum absorption wavelength of the PBE, BP86, PBE0, B3LYP, M06, M06‐2X, CAM‐B3LYP, LC‐wPBE, APDF, wB97XD, and PW6B9D3 functionals have been benchmarked through comparison of maximum absorption wavelength values between calculation and experiment of 21 coumarin derivatives. For the results obtained from direct calculation by these functionals, the predictive performance decreases gradually in the following order: B3LYP > APDF > M06 > PW6B9D3 > PBE0 > BP86 > PBE > M06‐2X > CAM‐B3LYP > wB97XD > LC‐wPBE. B3LYP functional gives

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7

Ali, Amir Khairbek, and Abed Al-Hakim Badawi Mohammad. "Multilevel Quantum Chemical Calculation of Hydrogenation Enthalpies of Some Unsaturated Organic Compounds in the Gas Phase." Chemistry Research Journal 5, no. 1 (2020): 183–89. https://doi.org/10.5281/zenodo.12195066.

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<strong>Abstract</strong> The standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by the  M06-2X theory of level with the 6-31g(d) and cc-pVXZ, where X =D, T, Q, as well as by complete basis set limit extrapolation using two different formulas. Geometries of compounds were optimized at the M06-2X/6-31g(d) level. This M06-2X geometries were used in the M06-2X and extrapolation calculations with cc-pVXZ basis sets. Comparison of calculation and experimental results shows that the median absolute deviations (MAD) between the calculate

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8

Караулова, Дарья Александровна, Владимир Георгиевич Алексеев, and Мариана Александровна Феофанова. "DFT CALCULATION OF THE STRUCTURE OF COPPER COMPLEXES." Вестник Тверского государственного университета. Серия: Химия, no. 2(48) (July 7, 2022): 79–85. http://dx.doi.org/10.26456/vtchem2022.2.9.

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DFT расчёт структуры комплексов меди (II) c лигандами различной химической природы (ацетат-анион, хлорид-анион, N,N- диэтилэтилендиамин) проведён с использованием базисов LACV3P**++, LACVP**++, def2-SVPD и гибридных функционалов B3LYP-D3, M05-2XD3, M06-D3, M06-2X-D3, M08-HX, PW6B95-D3. Лучшее соответствие результатов расчёта экспериментальным данным обеспечивает использование функционала PW6B95-D3. DFT calculation of the structure of copper (II) complexes with ligands of various chemical nature (acetate anion, chloride anion, N,Ndiethylethylenediamine) was carried out using the LACV3P**++, LAC

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9

Kaur, Amritpal, and Alireza Ariafard. "Mechanistic investigation into phenol oxidation by IBX elucidated by DFT calculations." Organic & Biomolecular Chemistry 18, no. 6 (2020): 1117–29. http://dx.doi.org/10.1039/c9ob02650a.

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Density functional theory (DFT) at the SMD/M06-2X/def2-TZVP//SMD/M06-2X/LANL2DZ(d),6-31G(d) level was used to explore the regioselective double oxidation of phenols by a hypervalent iodine(v) reagent (IBX) to give o-quinones.

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10

Huh, Do Sung, and Sang Joon Choe. "Comparative DFT study for molecular geometries and spectra of methyl pheophorbides-a: test of M06-2X and two other functionals." Journal of Porphyrins and Phthalocyanines 14, no. 07 (2010): 592–604. http://dx.doi.org/10.1142/s1088424610002410.

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The recent interest in the application of density functional theory (DFT) has prompted us to test several functions in molecular geometries of methyl pheophorbides-a (MPa), an important starting material in photodynamic therapy (PDT). In this study, we report on tests for three popular DFT methods: M06-2X, B3LYP, and LSDA. Based on the standard deviation and the mean value, and by using the difference between optimized calculated value and experimental value in geometries, we drew the following conclusions: M06-2X/6-311+G(d,p) attained the smallest standard deviation of difference among the te

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11

TAFERGUENNIT, Manel, Noura KICHOU, and Zakia HANK. "Comparative Experimental and Theoretical Study on the Structure of Potassium 2,4-Hexadienoate: Structure-Activity Relationship." Eurasia Proceedings of Science Technology Engineering and Mathematics 23 (October 16, 2023): 69–84. http://dx.doi.org/10.55549/epstem.1361714.

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For the first time, a density functional theory (DFT) study was conducted on the structure of a well-known antibacterial agent namely potassium 2,4-Hexadienoate, in order to elucidate its vibrational, electronic and reactivity proprieties. Structure optimization was performed using three common hybrid functionals (DFT/ B3LYP-D3; DFT/ M05-2X and DFT/M06-2X) to identify the suitable functional. Geometric parameters, IR and UV-vis spectra were well reproduced when using DFT/M06-2X with 6-311(d)G+ basis set (R2 = 0.99913). The assimilation of IR frequencies has been achieved using potential energy

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12

Grotjahn, Robin, Filipp Furche, and Martin Kaupp. "Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations." Journal of Chemical Physics 157, no. 11 (2022): 111102. http://dx.doi.org/10.1063/5.0113083.

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It has been known for more than a decade that the gauge variance of the kinetic energy density τ leads to additional terms in the magnetic orbital rotation Hessian used in linear-response time-dependent density functional theory (TDDFT), affecting excitation energies obtained with τ-dependent exchange–correlation functionals. While previous investigations found that a correction scheme based on the paramagnetic current density has a small effect on benchmark results, we report more pronounced effects here, in particular, for the popular M06-2X functional and for some other meta-generalized gra

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13

Chen, Ziran, Yuan Li, Zhanrong He, Youhui Xu, and Wenhao Yu. "Theoretical investigations on charge transport properties of tetrabenzo[a,d,j,m]coronene derivatives using different density functional theory functionals (B3LYP, M06-2X, and wB97XD)." Journal of Chemical Research 43, no. 7-8 (2019): 293–303. http://dx.doi.org/10.1177/1747519819861626.

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Charge transport rate is one of the key parameters determining the performance of organic electronic devices. Based on density functional theory, exchange-correlation functionals which adequately account for non-covalent interactions, such as M06-2X and wB97XD, should significantly improve the accuracy of charge transport rate calculations for large systems with non-covalent interactions. In this work, the B3LYP hybrid functional, the variant hybrid functional M06-2X, and the long-range-corrected wB97XD functional were used to perform geometry optimizations and charge transport rate calculatio

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14

Kreienborg, Nora M., and Christian Merten. "How to treat C–F stretching vibrations? A vibrational CD study on chiral fluorinated molecules." Physical Chemistry Chemical Physics 21, no. 7 (2019): 3506–11. http://dx.doi.org/10.1039/c8cp02395f.

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Due to the poor prediction of harmonic frequencies, vibrational modes containing C–F stretching motions are often strongly misplaced by common hybrid functionals. Herein we show that M06-2X functional performs exceptionally good in these cases.

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15

Yang, Tao, Diego M. Andrada, and Gernot Frenking. "Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study." Physical Chemistry Chemical Physics 20, no. 17 (2018): 11856–66. http://dx.doi.org/10.1039/c8cp00951a.

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Quantum chemical calculations using ab initio methods at the CCSD(T)/def2-TZVPP level and density functional theory using BP86 and M06-2X functionals in conjunction with def2-TZVPP basis sets have been carried out on the title molecules.

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16

Tayum, Nabam, Nand Kishor Gour, Arumugam Murugan, and Bhupesh Kumar Mishra. "Tailoring the Mechanistic Pathways and Kinetics of Decomposition of CH3CH2C(O)OCH2CH2O Radical: A DFT Study." Asian Journal of Chemistry 35, no. 6 (2023): 1423–28. http://dx.doi.org/10.14233/ajchem.2023.27810.

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The potential energy surface (PES) of the oxidative pathways and unimolecular decomposition of CH3CH2C(O)OCH2CH2O radical formed from ethyl propionate has been investigated in details using ab initio density functional method. In present study, it is revealed that five major decomposition pathways with their kinetic and thermodynamics parameters. The geometries of reactants, transition states and product radicals were optimized using the model DFT method M06-2X along with the 6-31+G(d,p) basis set. The mechanistic, kinetic and thermochemical analysis was carried out at the M06-2X/aug-cc-pVTZ//

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17

Charoenwiangnuea, Patipan, Thana Maihom, Pipat Kongpracha, Jakkapan Sirijaraensre, and Jumras Limtrakul. "Adsorption and decarbonylation of furfural over H-ZSM-5 zeolite: a DFT study." RSC Advances 6, no. 107 (2016): 105888–94. http://dx.doi.org/10.1039/c6ra24631a.

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18

Ajitha, Manjaly J., and Kuo-Wei Huang. "Role of keto–enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study." Organic & Biomolecular Chemistry 13, no. 45 (2015): 10981–85. http://dx.doi.org/10.1039/c5ob01473e.

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19

Yu, Hai-Zhu, Fang Fu, Liang Zhang, Yao Fu, Zhi-Min Dang, and Jing Shi. "Accurate predictions of C–SO2R bond dissociation enthalpies using density functional theory methods." Phys. Chem. Chem. Phys. 16, no. 38 (2014): 20964–70. http://dx.doi.org/10.1039/c4cp02005g.

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20

Sana Mazhar, Sana Mazhar, Muhammad Khalid Muhammad Khalid, Muhammad Nawaz Tahir Muhammad Nawaz Tahir, et al. "Facile Synthesis, Crystal Growth, Quantum Chemical Studies of Electronic Structure and of the Profoundly Persuasive NLO Organic Crystal: Ethyl 4-[N,N-bis(p-toluenesulfonyl)]- Aminobenzoate." Journal of the chemical society of pakistan 41, no. 1 (2019): 122. http://dx.doi.org/10.52568/000713/jcsp/41.01.2019.

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In the present work, we synthesized Ethyl-4-[N,N-bis (p-toluene sulfonyl)amino]benzoate crystal and structurally characterized by X-ray diffraction (XRD) method. The optimized geometry and vibration wave numbers of the compound investigated was obtained by performing density functional theory (DFT) computations at the M06-2X level of theory and with the 6-311+G(d,p) basis set. The DFT findings show good agreement with the experimental XRD data. Natural bond orbital (NBO) study was performed at the M06-2X/6-311+G(d,p) level to find the stability due to charge delocalization and hyperconjugative

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21

Анатолий Анатольевич, Крылов,, Алексеев, Владимир Георгиевич, and Феофанова, Мариана Александровна. "COMPUTER SIMULATION OF THE STRUCTURE OF THE DIPHENYLCYCLOHEXADIENEDIIMINE MOLECULE." Вестник Тверского государственного университета. Серия: Химия, no. 4(50) (January 18, 2023): 56–61. http://dx.doi.org/10.26456/vtchem2022.4.7.

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Молекулу N,N-дифенилциклогекса-2,5-диен-1,4-диимина можно рассматривать как структурный фрагмент макромолекулы полианилина в окисленном состоянии. Сравнительный расчѐт структуры этой молекулы проведѐн методами молекулярной механики, полуэмпирической квантовой механики и ab initio (HF и DFT). При расчѐте методом DFT использованы функционалы ωB97X-D3, ωB97M-V, ωPBE-D3, M11, M06HF-D3, BLYP-D3, M05-2X-D3, M06-D3, M06-2X-D3, PW6B95-D3, TPSSh, PBE-D3(BJ), B97-D3(BJ), B3LYP-D3, PBE0-D3, TPSS и базис 6-31G**++. Показано, что все методы хорошо воспроизводят значения длин связей и валентных углов. Однак

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22

Lin, Sipeng, Chao Xu, Daoling Peng, et al. "Study on the mechanism of platinum(ii)-catalyzed asymmetric ring-opening addition of oxabicyclic alkenes with arylboronic acids." Physical Chemistry Chemical Physics 20, no. 20 (2018): 14105–16. http://dx.doi.org/10.1039/c8cp01682h.

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23

Malloum, Alhadji, Jean Jules Fifen, Zoubeida Dhaouadi, Serge Guy Nana Engo, and Jeanet Conradie. "Structures, relative stability and binding energies of neutral water clusters, (H2O)2–30." New Journal of Chemistry 43, no. 33 (2019): 13020–37. http://dx.doi.org/10.1039/c9nj01659g.

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24

Li, Hongping, Yonghui Chang, Wenshuai Zhu, et al. "Theoretical evidence of charge transfer interaction between SO2and deep eutectic solvents formed by choline chloride and glycerol." Physical Chemistry Chemical Physics 17, no. 43 (2015): 28729–42. http://dx.doi.org/10.1039/c5cp04172d.

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The nature of the interaction between deep eutectic solvents (DESs), formed by ChCl and glycerol, and SO<sub>2</sub>has been systematically investigated using the M06-2X density functional combined with cluster models.

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25

Khalili, Atefeh, Mohammad T. Baei, and Seyed Hossein Hosseini Ghaboos. "Chrysin flavonoid adsorbed on B₁₂N₁₂ nanocage ‐ A novel antioxidant nanomaterial." Vietnam Journal of Chemistry 59, no. 2 (2021): 211–20. http://dx.doi.org/10.1002/vjch.202000168.

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AbstractAntioxidative activity of chrysin (CYS) on the B12N12 nanocage has been evaluated by density functional theory with B3PW91‐D3 and M06‐2X‐D3 methods. Adsorption behavior and study of topologies demonstrated that the CYS has chemisorbed to the nanocage and shows notable changes in the electronic properties of B12N12. The antioxidant properties of the CYS and CYS/B12N12 systems have been studied in the different environments by the M06‐2X‐D3 method. The findings demonstrated that in the vacuum phase and water, benzene, and ethanol solvents, the BDE (5O‐H), PDE, PA values of CYS/B12N12 are

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Papayannis, Demetrios K., and Agnie M. Kosmas. "Adsorption enthalpies of alkyl halides in a FAU acidic zeolite investigated by the ONIOM2 method." Journal of Theoretical and Computational Chemistry 14, no. 05 (2015): 1550034. http://dx.doi.org/10.1142/s0219633615500340.

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The adsorption of a series of alkyl halides, RX ( X = Cl , Br , I ) over acidic zeolite has been investigated by the ONIOM2 method. A 56T model cluster constructed from 55 Si atoms and one tetrahedral Al atom with one Brönsted acid site, has been used to represent the zeolite catalyst. Density functional theory (DFT) and specifically, the two layered schemes B3LYP/6-31+G(d,p)genECP:UFF and M06-2X/6-31+G(d,p)genECP:UFF have been employed, augmented with the addition of extra polarization functions for the proper treatment of the halogen atoms. Examination of selective structural changes and the

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27

Kellie, Jennifer L., and Stacey D. Wetmore. "Selecting DFT methods for use in optimizations of enzyme active sites: applications to ONIOM treatments of DNA glycosylases." Canadian Journal of Chemistry 91, no. 7 (2013): 559–72. http://dx.doi.org/10.1139/cjc-2012-0506.

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When using a hybrid methodology to treat an enzymatic reaction, many factors contribute to selecting the method for the high-level region, which can be complicated by the presence of dispersion-driven interactions such as π–π stacking. In addition, the proper treatment of the reaction center often requires a large number of heavy atoms to be included in the high-level region, precluding the use of ab initio methods such as MP2 as well as large basis sets, in the optimization step. In the present work, popular DFT methods were tested to identify an appropriate functional for treating the high-l

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Amalraj, John, Claudia E. Vergara, Matías Monroy-Cárdenas, Ramiro Araya-Maturana, and Maximiliano Martínez-Cifuentes. "Study of the Electrochemical Behavior of N-Substituted-4-Piperidones Curcumin Analogs: A Combined Experimental and Theoretical Approach." International Journal of Molecular Sciences 23, no. 23 (2022): 15043. http://dx.doi.org/10.3390/ijms232315043.

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The electrochemical behavior of N-methyl- and N-benzyl-4-piperidone curcumin analogs were studied experimentally and theoretically. The studied compounds present different substituents at the para position in the phenyl rings (-H, -Br, -Cl, -CF3, and -OCH3). We assessed their electrochemical behavior by differential pulse and cyclic voltammetry, while we employed density functional theory (DFT) M06 and M06-2x functionals along with 6-311+G(d,p) basis set calculations to study them theoretically. The results showed that compounds suffer a two-electron irreversible oxidation in the range of 0.72

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Farajpour, E., B. Sohrabi, and J. Beheshtian. "Selective separation behavior of graphene flakes in interaction with halide anions in the presence of an external electric field." Physical Chemistry Chemical Physics 18, no. 10 (2016): 7293–99. http://dx.doi.org/10.1039/c5cp07710a.

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The adsorption of halide anions in the absence, and presence, of a perpendicularly external electric field on the C<sub>54</sub>H<sub>18</sub> graphene surface has been investigated using M06-2X/6-31G(d,p) density functional theory (DFT).

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Zeppilli, Davide, Anna Aldinio-Colbachini, Giovanni Ribaudo, et al. "Antioxidant Chimeric Molecules: Are Chemical Motifs Additive? The Case of a Selenium-Based Ligand." International Journal of Molecular Sciences 24, no. 14 (2023): 11797. http://dx.doi.org/10.3390/ijms241411797.

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We set up an in silico experiment and designed a chimeric compound integrating molecular features from different efficient ROS (Reactive Oxygen Species) scavengers, with the purpose of investigating potential relationships between molecular structure and antioxidant activity. Furthermore, a selenium centre was inserted due to its known capacity to reduce hydroperoxides, acting as a molecular mimic of glutathione peroxidase; finally, since this organoselenide is a precursor of a N-heterocyclic carbene ligand, its Au(I) carbene complex was designed and examined. A validated protocol based on DFT

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Khristenko, Inna, and Volodymyr Ivanov. "Nile Red solvatochromy. TD-DFT calculations and experimental data." Kharkov University Bulletin Chemical Series, no. 39 (October 5, 2022): 30–37. http://dx.doi.org/10.26565/2220-637x-2022-39-03.

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The problem of theoretical (quantum chemical) description of electronic absorption spectra and, in particular, solvatochromism, for a well-known Nile Red dye has been investigated. In particular, we consider the use of the time-dependent density functional theory TD-DFT. A number of popular functionals have been investigated, including B3LYP, CAM-B3LYP, M06-L, M06-2X, PBE, BMK, and wB97XD. The standard AO basis set with polarization and diffusion functions 6-31+G(d,p) was used. To describe the effects of the media, three common models based on the polarization-continuum approach were considere

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32

Yepes, Diana, Joel Valenzuela, Jorge I. Martínez-Araya, Patricia Pérez, and Pablo Jaque. "Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis." Physical Chemistry Chemical Physics 21, no. 14 (2019): 7412–28. http://dx.doi.org/10.1039/c8cp02284d.

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The performance of 24 KS-DFT-based methods (GGA, MGGA, HGGA, HMGGA, and DHGGA) was assessed, finding that M11 and M06-2X (HMGGA) predicting reliable TS geometries, energetics, and (a)synchronicities in Diels–Alder reactions.

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33

Wu, Chongchong, Alex De Visscher, and Ian Donald Gates. "Reactions of hydroxyl radicals with benzoic acid and benzoate." RSC Advances 7, no. 57 (2017): 35776–85. http://dx.doi.org/10.1039/c7ra05488b.

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Density functional theory was used to study the mechanism and kinetics of benzoic acid with hydroxyl radicals in both gas and aqueous phases as well as benzoate with hydroxyl radicals in the aqueous phase at the M06-2X/6-311+G(d,p) level of theory.

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34

Waheed, Alina, Shabbir Muhammad, Mazhar Amjad Gilani, Muhammad Adnan, and Zouhaier Aloui. "A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark Molecules." Journal of Computational Biophysics and Chemistry 20, no. 05 (2021): 517–28. http://dx.doi.org/10.1142/s2737416521500307.

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This study spotlights the fundamental insights about the systematic and comparative analysis of four famous hybrid classes of density functional theory (DFT) methods and their efficacy to calculate the linear and nonlinear optical (NLO) polarizabilities. For this study, urea and para-nitroaniline ([Formula: see text]-NA) molecular geometries are used as prototypes to calculate their linear and NLO properties. For comparative purposes, these molecules are often used as reference organic molecules for determination of NLO response properties and there is a dire need for such a benchmark database

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35

Lording, William J., Alan D. Payne, Tory N. Cayzer, Michael S. Sherburn, and Michael N. Paddon-Row. "A Combined Computational–Experimental Study of the Kinetics of Intramolecular Diels–Alder Reactions in a Series of 1,3,8-Nonatrienes." Australian Journal of Chemistry 68, no. 2 (2015): 230. http://dx.doi.org/10.1071/ch14430.

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Activation enthalpies for a series of five 1,3,8-nonatriene intramolecular Diels–Alder (IMDA) reactions involving substrates 1–5 have been determined experimentally and Singleton’s natural abundance method has been employed to determine kinetic isotope effects in the IMDA reaction of fumarate 3. The activation enthalpies for the IMDA reactions of the systems possessing a –CH2OCH2– diene/dienophile tether are significantly smaller than their counterparts possessing the –CH2OC(=O)– tether. The experimental activation enthalpies have been used to benchmark computed values from four model chemistr

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36

Kee, Choon Wee, and Ming Wah Wong. "Pentanidium-Catalyzed Asymmetric Phase-Transfer Conjugate Addition: Prediction of Stereoselectivity via DFT Calculations and Docking Sampling of Transition States, and Origin of Stereoselectivity." Australian Journal of Chemistry 69, no. 9 (2016): 983. http://dx.doi.org/10.1071/ch16225.

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Density functional theory (DFT) study, at the M06–2X/6–311+G(d,p)//M06–2X/6–31G(d,p) level, was carried out to examine the catalytic mechanism and origin of stereoselectivity of pentanidium-catalyzed asymmetric phase-transfer conjugate addition. We employed a hybrid approach by combining automated conformation generation through molecular docking followed by subsequent DFT calculation to locate various possible transition states for the enantioselective conjugate addition. The calculated enantioselectivity (enantiomeric excess), based on the key diastereomeric C–C bond-forming transition state

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37

Slanina, Zdeněk, Filip Uhlík, Xing Lu, Takeshi Akasaka, and Ludwik Adamowicz. "H2O·HF@C70: Encapsulation Energetics and Thermodynamics." Inorganics 11, no. 3 (2023): 123. http://dx.doi.org/10.3390/inorganics11030123.

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This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H2O by the IPR (isolated pentagon rule) C70 fullerene cage, yielding H2O·HF@C70 species which were synthesized and characterized recently, thus further expanding the family of fullerene endohedrals with non-metallic encapsulates. The structures were optimized at the DFT (density functional theory) M06-2X/6-31++G** level. The encapsulation energetics were further refined by the advanced B2PLYPD/6-31++G** and B2PLYPD/6-311++G** methods. After enhancement of the

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Karimzadeh, Morteza, Neda Manouchehri, Dariush Saberi, and Khodabakhsh Niknam. "Solvent-assisted intramolecular proton transfer in thiopurinol: application of M06-2X functional." Structural Chemistry 29, no. 2 (2017): 383–91. http://dx.doi.org/10.1007/s11224-017-1035-7.

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Pal, Snehanshu, and T. K. Kundu. "Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex." ISRN Physical Chemistry 2012 (November 28, 2012): 1–12. http://dx.doi.org/10.5402/2012/570394.

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A detailed quantum chemical calculation based study of hydrogen bond formation in trimethylene glycol- (TMG-) water complex has been performed by Hatree-Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and density functional theory with dispersion function (DFT-D) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals are used to capture highly dispersive hydrogen bond formation. Geometrical parameters, interaction energy, deviation of potential energy curve of hydrogen-bonded O–H from that of free O–H, natural bo

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40

Slanina, Zdeněk, Filip Uhlík, Lai Feng, and Ludwik Adamowicz. "A Computational Characterization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cells." ECS Journal of Solid State Science and Technology 11, no. 11 (2022): 111001. http://dx.doi.org/10.1149/2162-8777/ac9d2a.

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The paper presents ongoing density-functional theory (DFT) computational support to research of hybrid perovskite solar cells to facilitate their understanding at molecular level. Very recently, doping by a iodine salt, namely 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine iodine BFBAI2, has been described that improves the power conversion efficiency and enhances device stability. As structural characteristics of BFBAI2 are not well known, they are supplied here through DFT calculations for both BFBAI2 monomer and dimer. The geometry optimizations are performed at the M06-2X/3-21G lev

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Hersh, William H., and Tsz-Yeung Chan. "Improving the accuracy of ³¹P NMR chemical shift calculations by use of scaling methods." Beilstein Journal of Organic Chemistry 19 (January 10, 2023): 36–56. http://dx.doi.org/10.3762/bjoc.19.4.

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Calculation of 31P NMR chemical shifts for a series of tri- and tetracoordinate phosphorus compounds using several basis sets and density functional theory (DFT) functionals gave a modest fit to experimental chemical shifts, but an excellent linear fit when plotted against the experimental values. The resultant scaling methods were then applied to a variety of “large” compounds previously selected by Latypov et al. and a set of stereoisomeric and unusual compounds selected here. No one method was best for all structural types. For compounds that contain P–P bonds and P–C multiple bonds, the La

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Lai, Chin-Hung. "A Comparison of the Lewis Basicity of Diamidocarbenes and Diaminocarbenes." Australian Journal of Chemistry 68, no. 7 (2015): 1084. http://dx.doi.org/10.1071/ch14555.

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In this study, density functional theory calculations, using the M06-2X functional, were performed to investigate the efficiencies of various carbenes in inducing hydrogen abstraction in BH3 through the formation of a Lewis acid–base pair with BH3. The density functional theory results indicate that diamidocarbenes are more efficient in reducing the B–H bond energy of BH3 than diaminocarbenes. Natural bond orbital and combined charge and bond energy analyses were performed to investigate the Lewis acid–base pair formed by BH3 and the title carbenes.

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43

Guo, Yujie, Lingyu Zhang, and Zexing Qu. "Benchmark Study on Phosphorescence Energies of Anthraquinone Compounds: Comparison between TDDFT and UDFT." Molecules 28, no. 7 (2023): 3257. http://dx.doi.org/10.3390/molecules28073257.

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Phosphorescent material is widely used in light-emitting devices and in the monitoring of cell phenomena. Anthraquinone compounds (AQs), as important phosphorescent materials, have potential applications as emitters for highly efficient organic light-emitting diodes (OLEDs). Therefore, the accurate calculation of the phosphorescence energy of anthraquinone compounds is particularly important. This study mainly analyzes the phosphorescence energy calculation method of anthraquinone compounds. The time-dependent density functional theory (TDDFT) and the unrestricted density functional theory (UD

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Pal, Snehanshu, and T. K. Kundu. "Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex." ISRN Physical Chemistry 2013 (January 13, 2013): 1–16. http://dx.doi.org/10.1155/2013/753139.

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A detailed theoretical study of hydrogen-bond formation in different polyethylene glycol + water complex and dipropylene glycol + water have been performed by Hartree Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals have been used to describe highly dispersive hydrogen-bond formation appropriately. Geometrical parameters, interaction energies, deformation energies, deviation of potential energy curves of hydrogen bonded O–H from that of free O–H, frontier o

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Chávez, Breyson Yaranga, José L. Paz, Lenin A. Gonzalez-Paz, Ysaias J. Alvarado, Julio Santiago Contreras, and Marcos A. Loroño-González. "Theoretical Study of Cyanidin-Resveratrol Copigmentation by the Functional Density Theory." Molecules 29, no. 9 (2024): 2064. http://dx.doi.org/10.3390/molecules29092064.

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Anthocyanins are colored water-soluble plant pigments. Upon consumption, anthocyanins are quickly absorbed and can penetrate the blood–brain barrier (BBB). Research based on population studies suggests that including anthocyanin-rich sources in the diet lowers the risk of neurodegenerative diseases. The copigmentation caused by copigments is considered an effective way to stabilize anthocyanins against adverse environmental conditions. This is attributed to the covalent and noncovalent interactions between colored forms of anthocyanins (flavylium ions and quinoidal bases) and colorless or pale

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46

Domagała, Małgorzata, Mirosław Jabłoński, Alina T. Dubis, Manfred Zabel, Arno Pfitzner, and Marcin Palusiak. "Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules." International Journal of Molecular Sciences 23, no. 23 (2022): 14719. http://dx.doi.org/10.3390/ijms232314719.

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Researchers carrying out calculations using the DFT method face the problem of the correct choice of the exchange-correlation functional to describe the quantities they are interested in. This article deals with benchmark calculations aimed at testing various exchange-correlation functionals in terms of a reliable description of the electron density distribution in molecules. For this purpose, 30 functionals representing all rungs of Jacob’s Ladder are selected and then the values of some QTAIM-based parameters are compared with their reference equivalents obtained at the CCSD/aug-cc-pVTZ leve

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Santos, Francisco A., Carlos E. R. Cardoso, José J. Rodrigues, Leonardo De Boni, and Luis M. G. Abegão. "Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular Structures." Photonics 10, no. 5 (2023): 545. http://dx.doi.org/10.3390/photonics10050545.

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Experimental nonlinear optics (NLO) is usually expensive due to the high-end photonics and electronic devices needed to perform experiments such as incoherent second harmonic generation in liquid phase, multi-photon absorption, and excitation. Nevertheless, exploring NLO responses of organic and inorganic compounds has already opened a world of new possibilities. For example, NLO switches, NLO frequency converters, and a new way to obtain biological images through the incoherent second harmonic generation (SHG) originate from first-order molecular hyperpolarizability (β). The microscopic effec

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48

Ding, Zhezheng, Yayi Yi, Fei Xu, Qingzhu Zhang, Xiaoli Xu, and Wenxing Wang. "Mechanistic and Kinetic Study of Atmospheric Oxidation of Chlordane Initiated by OH Radicals." Letters in Organic Chemistry 16, no. 8 (2019): 647–55. http://dx.doi.org/10.2174/1570178615666181106125208.

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Chlordane, one of the extremely hazardous Persistent Organic Pollutants (POPs), was widely used as pesticides all over the world and its residues have been detected at high concentrations in many areas. As a species of Semi-Volatile Organic Compounds (SVOCs), chlordane exists mainly in the atmosphere where it can be migrated and transformed. Due to the carcinogenic and mutagenic properties, understanding its atmospheric fate is of great significance. In the present work, the oxidation mechanism of chlordane initiated by OH radicals under the atmospheric conditions was investigated by using Den

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Wang, Quan-De, Mao-Mao Sun, and Jin-Hu Liang. "Reaction Mechanisms and Kinetics of the Hydrogen Abstraction Reactions of C4–C6 Alkenes with Hydroxyl Radical: A Theoretical Exploration." International Journal of Molecular Sciences 20, no. 6 (2019): 1275. http://dx.doi.org/10.3390/ijms20061275.

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The reaction of alkenes with hydroxyl (OH) radical is of great importance to atmospheric and combustion chemistry. This work used a combined ab initio/transition state theory (TST) method to study the reaction mechanisms and kinetics for hydrogen abstraction reactions by OH radical on C4–C6 alkenes. The elementary abstraction reactions involved were divided into 10 reaction classes depending upon the type of carbon atoms in the reaction center. Geometry optimization was performed by using DFT M06-2X functional with the 6-311+G(d,p) basis set. The energies were computed at the high-level CCSD(T

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50

Pandithavidana, Dinesh R., and Samith B. Jayawardana. "Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights." Molecules 24, no. 9 (2019): 1646. http://dx.doi.org/10.3390/molecules24091646.

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Density functional theory (DFT) was used to explore the antioxidant properties of some naturally occurring dietary vitamins, and the reaction enthalpies related to various mechanisms of primary antioxidant action, i.e., hydrogen atom transfer, single electron transfer–proton transfer, and sequential proton loss–electron transfer were discussed in detail. B3LYP, M05-2X, and M06-2X functionals were utilized in this work. For aqueous phase studies, the integral equation formalism polarized continuum model (IEF–PCM) was employed. From the outcomes, hydrogen atom transfer (HAT) was the most probabl

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