Open AccessA theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculations
Author(s) -
ŞAFAK ÖZHAN KOCAKAYA,
NECMETTİN PİRİNÇÇİOĞLU
Publication year - 2010
Publication title -
turkish journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.239
H-Index - 46
eISSN - 1303-6130
pISSN - 1300-0527
DOI - 10.3906/kim-0909-272
Subject(s) - chemistry , density functional theory , basis set , hydrogen bond , computational chemistry , internal rotation , solvent effects , molecule , polar , sigma , solvent , quantum mechanics , organic chemistry , mechanical engineering , physics , engineering
doi:10.3906/kim-0909-272 A theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculation