HOMO-L UMO Energy and NBO Analysis on Chemical R eactivity Description of Some Derivati ves of ۱-P yrazolines

Natur al bond o rbital analy sis provid es an effi cient metho d for studying intra and interm olecular bonding and in teraction a mong bonds, and also provides a co nvenient bas is for investigating charge transfer or conjugative interaction in molec ular systems. Some ele ctron donor orbital, acceptor orbit al and the interacting stabilization energy resulted fro m the secon d-order micro-disturbance theory are reported. As a part of a research program which devot ed to the study of elim ination rea ctions of ۱-pyrazolines (Figure۱) b y the theoretical proce dures with the aim of the reaction analysis from the kine tic and mechanism point of view, we decide to perfor m a comprehensive ex amination of NBO and HOMO-LUMO analysis in the gas phase. In order to allow comp arison betw een the theoretical and the experimental res ults, computational data with the Crawford and Mishr a results [۱] are presen ted.

کلیدواژه ها:

Natural Bond Or bital (NBO) ، Chemical reactivity ، Transition St ate (TS) ، HO MO-LUM O energy