A QTAIM Study of Intramolecular Hydrogen Bond of Chloro-Salysilideneanilin Derivatives

In this study the QTAIM approach is applied to investigate the nature of O-H···N bondsof ortho-chloro-salysilideneanilin (o-Cl-SaAn) and the results compare to the analogousparameters of meta, para-chloro-salysilideneanilin (m-Cl-SaAn, p-Cl-SaAn). In order to analyzethe properties of the intramolecular hydrogen bonding (IHB) in these compounds, the QTAIManalyses were carried out using the wave functions obtained at the B3LYP/6-311++G** level oftheory by the AIM2000 program and the result are compared in Table 1. The QTAIM results ofthese compounds reveal that the interaction of IHB of these compounds is partially covalent inthe nature and the order of hydrogen bond strength of the above compounds is as follows: o-Cl-SaAn > m-Cl-SaAn > p-Cl-SaAn.

کلیدواژه ها:

AIM ، IHB ، Chloro-Salysilideneanilin derivatives