화학공학소재연구정보센터
Chemical Physics Letters, Vol.702, 32-37, 2018
A vector-based representation of the chemical bond for the substituted torsion of biphenyl
We use a new interpretation of the chemical bond within QTAIM, the bond-path framework set B = {p, q, r} with associated linkages with lengths H*, H and the familiar bond-path length is used to describe a torsion theta, 0.0 degrees <= theta < 22.0 degrees of para-substituted biphenyl, C12H9-x, x = N(CH3)(2), NH2, CH3, CHO, CN, NO2. We include consideration of the H---H bonding interactions and find that the lengths H > H* that we explain in terms of the most and least preferred directions of charge density accumulation. We also consider the fractional eigenvector-following path with lengths H-f and H-f theta min. (C) 2018 Published by Elsevier B.V.