Geometry of ( E)-benzaldehyde phenylhydrazone in ethanol

Abstract

This study explored the planar structure of ( E)-benzaldehyde phenylhydrazone in ethanol, using MP2(Full), B2PLYP-D and B3LYP. Explicit few solvent molecules incorporating in polarized continuum model were used to address solvent–solute interaction. The calculated maximum absorption from time-dependent density functional theory using PBE0 with 6-311+G(2d,p) and 6-311++G(3df,3pd) basis sets based on the calculated structures resulting from different levels of theory were gauged against experimental values. In addition, the effects of both basis set and explicit solvent molecules on the geometrical parameters of concern were examined. The results of this study suggested ( E)-benzaldehyde phenylhydrazone in ethanol adopted a non-planar structure with a pyramidal amino nitrogen atom and a significant distortion of the two phenyls.