AIM, NBO and HOMO-L UMO Analysis of ۱ ,۱/-(Ethan e-۱,۲-diyl)dipyridinium b is(iodate) (EDB) by Density Functional Method

There are two cry stallographically indep endent iodate anions fo r the salt of ۱,۱/-(Ethan e-۱,۲-diyl)dipyridinium bis(iodate) as shown in figures ۱ and ۲, in which I atoms are in a trigonal– pyramidal enviro nment [۱]. Two pyridin e rings ado pt an anti-c onformatio n with resp ect to each o ther; the angle between these two rings is ۳.۸۴ degrees and, C—H_ _ _O hydrogen bonds between the catio ns and ani ons lead to the formation of layer s arranged parallel to the ab plane. As a part of a research program which d evoted to the study of structural and physic ochemical properties of oxidative reagents by the theoretical procedure s with the aim of the an alysis of their properties from the molecular point of view, we decided to perf orm a comprehensive examination of NBO, HOMO-LUMO and AIM analysis of th e new oxidant of EDB.

کلیدواژه ها:

Natural Bond Orbital (NBO ) ، HOMO-LUMO energy ، DFT ، EDB ، Hydrogen ، AIM