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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