Configurational beh avior of ۱,۲-diphenyldistiben e. A hybrid-density function al theory study and natural bond orbital interp retation

Numerous effects have been proposed to rationalize the observ ed preferred conformation of organi c compoun ds. These have included the anomeric effect, hyperconjugati on, dipole-d ipole intera ctions, reson ance, steric repulsions, and others. It is know n that the maximization of an intera ction betwee n the best donor lone p air and the b est acceptor bond result s in the pre ferred geom etry of ma ny molecules [۱]. In this work, the impacts of the h yperconjugation, electr ostatic mode l associated with the dipole-dipole interactions and steric hindrances o n the configurational a nd structural properties of (E)- and (Z)- ۱,۲-diphenyldistibene have been investigated using the comple te basis set composite method hybrid-DFT ba sed methods and natural bond orbital (NBO) interpretation s [۲].

کلیدواژه ها:

۱ ، ۲-di phenyldistibene ، Stereoe lectronic effect ، Molecular modeling ، Ab initio ، NBO