A study of inductive and steric effects in normal alcohols

作者：Turovtsev V V^*; Chernova E M; Orlov Yu D

来源：Journal of Structural Chemistry, 2015, 56(2): 209-215.

DOI：10.1134/S002247661502002X

• quantum theory of atoms in molecules
• alcohols
• inductive effect
• steric effect
• electron density
• additivity
• molecular modeling
• macroincrementing

Using B3LYP/6-311++G(3df,3pd), the electron density distribution (rho(r)) of trans- and gauche-conformers of normal monohydric alcohols CH3(CH2) (n) OH (n = 0A center dot 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 rho(r), an additive scheme for calculating the extensive properties is proposed.

• 出版日期2015-3