شماره ركورد كنفرانس :
4719
عنوان مقاله :
A QTAIM Study of Intramolecular Hydrogen Bond of Chloro-Salysilideneanilin Derivatives
پديدآورندگان :
Jabazadegan R. ztmoosavi@gmail.com Chemistry Department, Shahrood University Of Technology; E-mail: , Moosavi-Tekyeh Z. ztmoosavi@gmail.com Chemistry Department, Shahrood University Of Technology; E-mail: , Tayyarib S.F. tayyari@um.ac.ir Department of Chemistry, Ferdowsi University of Mashhad; E-mail:
كليدواژه :
AIM , IHB , Chloro , Salysilideneanilin derivatives
عنوان كنفرانس :
بيست و يكمين كنفرانس ملي شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
In this study the QTAIM approach is applied to investigate the nature of O-H•••N bonds of ortho-chloro-salysilideneanilin (o-Cl-SaAn) and the results compare to the analogous parameters of meta, para-chloro-salysilideneanilin (m-Cl-SaAn, p-Cl-SaAn). In order to analyze the properties of the intramolecular hydrogen bonding (IHB) in these compounds, the QTAIM analyses were carried out using the wave functions obtained at the B3LYP/6-311++G** level of theory by the AIM2000 program and the result are compared in Table 1. The QTAIM results of these compounds reveal that the interaction of IHB of these compounds is partially covalent in the nature and the order of hydrogen bond strength of the above compounds is as follows: o-Cl-SaAn m-Cl-SaAn p-Cl-SaAn.
