Bond Order Indices, Valence Indices and Chemical Reactivity o-,m-,p-Nitro Phenol and o-,m-,p-Nitro Aniline

• Author(s): Deepak Kulshreshtha ; Rajeev Gupta ; P. K Singh ; O. P. Singh
• Paper ID: 1700106
• Page: 111-121
• Published Date: 15-02-2018
• Published In: Iconic Research And Engineering Journals
• Publisher: IRE Journals
• e-ISSN: 2456-8880
• Volume/Issue: Volume 1 Issue 6 December-2017

Abstract

We have applied MINDO/3 method to o-, m-, p-Nitro Phenol, o-, m-, p-Nitro Aniline for calculating Bond Order Indices, Valence Indices and Chemical Reactivity. These parameters have been computed by MOPAC software. The concept of the bond order (multiplicity) and valence indices calculated from the semi-empirical bond order matrix is of direct chemical significance because they can be put well into correspondence with the corresponding classical chemical notions. They may be useful both in studying the links between quantum mechanics and ordinary chemistry in general and in giving better interpretation and a getting deeper understanding of the results. Gopinathan and Jug provided a quantum chemical definition of valence index as the sum of bond indices defined between two atoms since it represents the total extent of electron sharing between the atoms.We have used Gopinathan and Jug’s suggestion for the study of chemical reactivity; i.e. tendency for covalent bond formation excluding nucleophilic or electrophilic reactivity.

Keywords

MINDO/3, MOPAC, Bond Order Indices, Valence Indices and Chemical Reactivity

Citations

IRE Journals:
Deepak Kulshreshtha , Rajeev Gupta , P. K Singh , O. P. Singh "Bond Order Indices, Valence Indices and Chemical Reactivity o-,m-,p-Nitro Phenol and o-,m-,p-Nitro Aniline" Iconic Research And Engineering Journals Volume 1 Issue 6 2017 Page 111-121

IEEE:
Deepak Kulshreshtha , Rajeev Gupta , P. K Singh , O. P. Singh "Bond Order Indices, Valence Indices and Chemical Reactivity o-,m-,p-Nitro Phenol and o-,m-,p-Nitro Aniline" Iconic Research And Engineering Journals, 1(6)