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Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C 3 H 7 X where X = F, Cl, and Br
Author(s) -
Helal Mustafa R.,
Yousef Yaser A.,
Afaneh Akef T.
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10047
Subject(s) - ab initio , computational chemistry , chemistry , ab initio quantum chemistry methods , crystallography , molecule , organic chemistry
HF, MP2, and B3LYP calculations with different basis sets have been used in the computation of the stabilization energies of C 3 H 7 X isomers, where X is F, Cl, and Br. The experimental stabilization energies of the structural isomers of C 3 H 7 Cl and C 3 H 7 Br have been reproduced via B3LYP calculations. However, the calculated stabilization energies of fluoropropane isomers from their reported enthalpies of formation have been reproduced in all methods of calculations in present work. The experimental relative stabilities of the gauche conformers of 1‐fluoro‐, 1‐chloro‐, and 1‐bromopropanes have been also reproduced via some of the used calculations in the present work. The effect of the geminal interactions on X atomic charges and on the C–X and C–C bond lengths in halopropane isomers are also discussed. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 966–976, 2002