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Relevant bibliographies by topics / M06-2X

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Academic literature on the topic 'M06-2X'

Author: Grafiati

Published: 4 June 2021

Last updated: 4 February 2022

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Journal articles on the topic "M06-2X"

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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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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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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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Khairbek, AA, and M. Abd Al-Hakim Badawi. "Calculations of hydrogenation enthalpies of hydrocarbons by M06-2X/CBS extrapolated level in the gas phase." Journal of Chemical Research 44, no. 11-12 (2020): 762–68. http://dx.doi.org/10.1177/1747519820918498.

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The standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by M06-2X theory with the 6-31g(d) and cc-pVXZ, where X = DZ, TZ, QZ, as well as by complete basis set extrapolated level. Geometries of compounds were optimized at the M06-2X/6-31g(d) level. These 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 mean absolute deviations between the calculated and experimental enthalpies of hydrogenation range from 25.1 to 5.1 kJ mol−

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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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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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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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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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Djemil, Rayenne, Ouassila Attoui-Yahia та Djameleddine Khatmi. "DFT-ONIOM study of the dopamine–β-CD complex: NBO and AIM analysis". Canadian Journal of Chemistry 93, № 10 (2015): 1115–21. http://dx.doi.org/10.1139/cjc-2014-0481.

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In this work, we conducted a systematic search of the minimum energy of a dopamine–β-cyclodextrin complex via different ONIOM approaches using both mixed (DFT-HF) and nonmixed (DFT-DFT) combinations. Different density functionals were employed: B3LYP, MPW1PW91, M05-2X, M06-2X, and ωB97X-D. Two different basis sets were used on the dopamine–β-cyclodextrin complex; a lower basis set (3-21G*) is used on β-cyclodextrin and a higher basis set (6-31G(d)) is used on dopamine. To fulfill this task, complexation and deformation energies were determined. The relative performance of these functionals was

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Weston, Laura, Barnaby T. Pownall, Francis S. Mair, and Joseph J. W. McDouall. "Thallophilic Tl(i)–Tl(i) contacts mediated by Tl–aryl interactions. A computational study." Dalton Transactions 45, no. 20 (2016): 8433–39. http://dx.doi.org/10.1039/c6dt01035k.

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Dissertations / Theses on the topic "M06-2X"

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Cagnina, Stefania. "Compréhension des mécanismes d'incompatibilité chimique du nitrate d'ammonium par modélisation moléculaire." Thesis, Paris 6, 2014. http://www.theses.fr/2014PA066629/document.

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De nombreuses substances chimiques sont susceptibles de mener à des phénomènes d'incompatibilité, lors de leur mise en contact avec d'autres produits ou matériaux. Pour maîtriser ces risques, une identification rapide et précise de ces incompatibilités est nécessaire. Elle est réalisée, jusqu’à présent, par des outils expérimentaux qui malgré leur incontestable importance, ne fournissent que des informations limitées. Pour les compléter et améliorer la compréhension des processus d'incompatibilité, ce travail de thèse, vise à étudier la réactivité du nitrate d'ammonium, produit très utilisé da

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Smith, Darren Andrew. "Investigating the structure and dynamics of DNA with fluorescence and computational techniques." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/10444.

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Nucleic acids, such as DNA, play an essential role in all known forms of life; however, despite their fundamental importance, there is still a significant lack of understanding surrounding their functional behaviour. This thesis explores the structure and dynamics of DNA by employing methods based on fluorescence and through the use of computational calculations. Time-resolved fluorescence experiments have been performed on dinucleotides containing 2-aminopurine (2AP) in various alcohol-water mixtures. 2AP, a fluorescent analogue of the nucleobase adenine, has been used extensively to investig

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Book chapters on the topic "M06-2X"

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Amir Khairbek, Ali. "Quantum Calculations to Estimate the Heat of Hydrogenation Theoretically." In Hydrogen Implementation in Transportation Sector [Working Title]. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.93955.

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Standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by CCSD(T) theory with complete basis set cc-pVXZ, where X = DZ, TZ, as well as by complete basis set limit extrapolation. Geometries of reactants and products were optimized at the M06-2X/6-31g(d) level. This M06-2X geometries were used in the CCSD(T)/cc-pVXZ//M06-2X/6-31g(d) and cc-pV(DT)Z extrapolation calculations. (MAD) the mean absolute deviations of the enthalpies of hydrogenation between the calculated and experimental results that range from 8.8 to 3.4 kJ mol−1 based on the Comparison between the calculation at CCSD(T) and experimental results. The MAD value has improved and decreased to 1.5 kJ mol−1 after using complete basis set limit extrapolation. The deviations of the experimental values are located inside the “chemical accuracy” (±1 kcal mol−1 ≈ ±4.2 kJ mol−1) as some results showed. A very good linear correlations between experimental and calculated enthalpies of hydro-genation have been obtained at CCSD(T)/cc-pVTZ//M06-2X/6-31g(d) level and CCSD(T)/cc-pV(DT)Z extrapolation levels (SD =2.11 and 2.12 kJ mol−1, respectively).

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Conference papers on the topic "M06-2X"

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Andrade, Maria Andreizi Monteiro de, Iran da Luz Sousa, and Régis Casimiro Leal. "Heats of Formation for Iodine Compounds: A DFT Study." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020181.

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The heat formation of 33 molecules for the iodine compounds were performed using the functional density theory (DFT) (B3LYP, M06-2X and WB97XD), and the basis sets (6-311G (d, p) and cc-pVQZ + d). The best agreement with experimental data was achieved by using B3LYP/cc-pVQZ+d, WB97XD/6-311G (d,p) and MP2/6-311G (d,p).

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Aguiar, Antônio S. N., Jaqueline E. Queiroz, Pollyana P. Firmino, et al. "Experimental and theoretical study of the chalcone molecule (E)-3-(2,6-difluorophenyl)-1-(furan-2-yl)-prop-2-en-1-one." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202033.

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In this work, we synthesized chalcone (E)-3-(2,6-difluorophenyl)-1-(furan-2-yl)-prop-2-en-1-one (DTP) via Claisen-Schmidt condensation. The supramolecular arrangement of the obtained compound was characterized by X-ray diffraction and Hirshfeld surface, and its crystalline structure was determined. The DTP molecule was studied using the Density Functional Theory, at the theoretical level M06-2X/6-311G ++G, in order to obtain information about its structural and electronic properties. A map of molecular electrostatic potential was obtained to predict the types of interactions and their acid-bas

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Costa, Rogério F., Antônio S. N. Aguiar, Igor D. Borges, et al. "The influence of Chloride Shift Position on hydroxychlorochalcone." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202037.

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This work describes molecular structures of chalcones 2'-Hydroxy-4',6'-dimethyl-2-chlorochalcone and 2'-Hydroxy-4',6'-dimethyl-4-chlorochalcone and overlap of these structures in order to detect the change in planarity. The Hirshfeld Surface analysis to investigate when the position of the atom the chlorine in the aromatic ring is changed and how does this change influence in the properties of the organic compound. The geometric molecular were obtained through the DFT/M06-2X/6-311++G(2d, 2p) theory level. Frontier Molecular Orbital, NBO and MEP map were determined, in order to observe the info

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Pereira, Leandro da Silva, and Leonardo Baptista. "Estudo cinético da abstração do hidrogênio do acetato de metila." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202040.

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Biodiesel is a fuel formed by methyl esters with large carbon chains. The investigation of the hydrogen abstraction reactions of small methyl esters can be helpful to the improvement and development of kinetics models of biodiesel combustion. For this reason, the present study aims to study the thermochemistry and kinetics of hydrogen abstraction of methyl ethanoate using DFT methods and transition state theory. The abstraction reactions by O2, O, HO2, and H were studied with the B3LYP-D3 and M06-2X functionals with cc-pVDZ, ccpVTZ, aug-cc-pVDZ, and aug-cc-pVTZ basis set. At 298 K, the rate co

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Dutra, Felipe Ribeiro, and Rogério Custodio. "Development of a Direct Method to Calculate pKa Using Electronic Structure Methods." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202016.

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A new methodology for calculating pKa was developed, based on a direct method in aqueous solution. From a selective adjustment of the free energy of the solvated proton, using molecules with a well-defined experimental property as reference, an appropriate value for can be determined using explicit or not explicit water molecules and an implicit SMD model. The selected reference set plays an important role in the prediction and the selection of chemically diverse molecules contributes to a better estimate of the pKa value. Considering the SMD solvation model, different levels of calculations w

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Cangussu, Arthur Henrique Magela, and Leonardo Baptista. "Estudo teórico da nitração de anéis aromáticos em fase gasosa." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2002. http://dx.doi.org/10.21826/viiiseedmol202013.

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Nitro-aromatics compounds are more toxic and cancerous than their aromatics parents. Unfortunately, these compounds were identified in Diesel engines emissions and in particulate matter collected in urban areas. By these reasons, the present project aims to investigate the gas phase mechanism of the aromatic nitration following two proposals found in the literature. The proposed mechanisms have been studied by methods based on density functional theory: M06-2X, B3LYP and B2PLYP. Further, the electronic energy of all molecules that take part in the mechanism has been corrected by CCSD(T) method

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Peixoto, Bárbara Pereira, José Walkimar de M. Carneiro, and Rodolfo Goetze Fiorot. "Substituição nucleofílica alifática: qual o mecanismo preferencial? Estudo computacional dos efeitos da estrutura do substrato e solvente." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020122.

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Nucleophilic aliphatic substitution reactions constitute important steps in the synthesis of substances with biological activity and industrial appeal, beyond to participating in steps in biosynthetic routes of natural products. Unimolecular (SN1) and bimolecular (SN2) pathways can be understood as limiting cases of a mechanistic continuum. In between them, borderline mechanisms are proposed. The preference for one path over another depends on several factors, such as the structure of the substrate, the nucleophile and the solvent used. This plurality is still a topic of discussion and needs f

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Reports on the topic "M06-2X"

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Shukla, Manoj K., Luidmyla K. Sviatenko, Sergly I. Okovytyy, Danuta Leszczynska, and Jerzy Leszczynski. Catalytic Role of Solvated Electron in the Spontaneous Degradation of Insensitive Munition Compounds : Computational Chemistry Investigation. Engineer Research and Development Center (U.S.), 2021. http://dx.doi.org/10.21079/11681/41122.

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The DNAN (2,4-dinitroanisole), NTO (3-nitro-1,2,4-triazol-5-one), and NQ (nitroguanidine) are important insensitive energetic materials used in military applications. They may find their way to the environment during manufacturing, transportation, storage, training, and disposal. A detailed investigation of possible mechanisms for self-degradation of radical-anions formed by addition of solvated electron to DNAN, NTO, and NQ species was performed by computational study using the PCM(Pauling)/M06-2X/6-311++G(d,p) approach. Obtained results suggest that only NQ radical-anion is able for self-deg

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