A STUDY OF INDUCTIVE AND STERIC EFFECTS IN NORMAL ALCOHOLS
V. V. Turovtsev, E. M. Chernova, Yu. D. Orlov
Tver State University, Russia
Keywords: quantum theory of atoms in molecules, alcohols, inductive effect, steric effect, electron density, additivity, molecular modeling, macroincrementing
Abstract
Using B3LYP/6-311++G(3df,3pd), the electron density distribution (ρ(r)) of trans– and gauche–conformers of normal monohydric alcohols CH3(CH2)nOH (n = 0÷9) is obtained and within the quantum theory of atoms in molecules (QTAIM), the inductive and steric effects are quantitatively studied. Based on the analysis of ρ(r), an additive scheme for calculating the extensive properties is proposed.
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