DFT study for the reactions of H atoms with CH 3 OH and C 2 H 5 OH | Zendy

Carvalho Edson F. V. | Zendy; Barauna Alessandra N. | Zendy; Machado Francisco B. C. | Zendy; RobertoNeto Orlando | Zendy

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DFT study for the reactions of H atoms with CH 3 OH and C 2 H 5 OH

Author(s) -

Carvalho Edson F. V.,

Barauna Alessandra N.,

Machado Francisco B. C.,

RobertoNeto Orlando

Publication year - 2008

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.21657

Subject(s) - chemistry , density functional theory , hydrogen , hydrogen atom abstraction , computational chemistry , quantum chemical , quantum , hydrogen molecule , atomic physics , molecule , physics , quantum mechanics , organic chemistry

Density functional theory (DFT) geometries, vibrational frequencies, barrier heights, and reaction energies are computed for the first reactive channels of reactions involving the hydrogen atoms with CH 3 OH and C 2 H 5 OH. For both reactions, the density functional BB1K specially fitted to study hydrogen abstraction reactions was able to give barrier heights and reaction enthalpies at 0 K with accuracy close to 1.0 kcal/mol. The B3LYP systematically underestimate the classical barrier heights and predict reasonable values for the geometries and frequencies of CH 3 OH and C 2 H 5 OH. The results show that the studied DFTs have strengths and weaknesses which are somewhat complementary. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

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