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A quantum‐chemical study of n ‐butane and of butane cation radical
Author(s) -
Garifzianova Guzel G.,
Tsyshevskii Roman V.,
Shamov Alexander G.,
Khrapkovskii Grigorii M.
Publication year - 2007
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.21405
Subject(s) - butane , chemistry , basis set , bond dissociation energy , dissociation (chemistry) , standard enthalpy of formation , molecule , transition state , radical , computational chemistry , radical ion , quantum chemical , density functional theory , quantum chemistry , thermodynamics , ion , organic chemistry , catalysis , physics , supramolecular chemistry
Abstract A comparative computational study of the n ‐butane and the butane cation radical is made by using the B3LYP density functional method with standard basis set 6‐31G(d). The conventional transition state theory was used to calculate the enthalpies of butane and its cation radical and the dissociation energies of the CC bond. Basis tendencies in parameter changes of the geometric and electronic structures of molecules and transition states, the enthalpies of formation, and the dissociation energies are analyzed. Computational results are compared with experimental data where possible. On the whole, the B3LYP method exhibits good agreement with experiment. Distinct values of barriers of the similar reactions of molecules and cation radicals are essential. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007