Bond Order, Oxidation number and Dipole Moments of o–,m–,p–Cresol - A Semi -empirical Calculations

• Author(s): Deepak Kulshreshtha ; Rajeev Gupta ; P. K Singh ; O. P. Singh
• Paper ID: 1700141
• Page: 67-72
• Published Date: 29-01-2018
• Published In: Iconic Research And Engineering Journals
• Publisher: IRE Journals
• e-ISSN: 2456-8880
• Volume/Issue: Volume 1 Issue 7 January-2018

Abstract

We have applied MINDO/3 method to o–, m–, p– Cresol for calculating bond order, oxidation number and dipole moments. These properties have been calculated by MOPAC software and Gaussian 03. The study concluded that bond order indices of o–, m–, p– Cresol calculated by MINDO/3 are similar to the bond order index defined by Mayer [2,3] and the MINDO/3 C–H bond order indices are found to be less than these classical value 1. Oxidation number calculated by Giambiagi’s method[4]. It seems to be indicative of their orientational behavior. The dipole moment should increase with decreasing electronegativity of substituent [5].

Keywords

Cresol, MINDO/3, MOPAC, Bond Order, Oxidation Number, Dipole Moment.

Citations

IRE Journals:
Deepak Kulshreshtha , Rajeev Gupta , P. K Singh , O. P. Singh "Bond Order, Oxidation number and Dipole Moments of o–,m–,p–Cresol - A Semi -empirical Calculations" Iconic Research And Engineering Journals Volume 1 Issue 7 2018 Page 67-72

IEEE:
Deepak Kulshreshtha , Rajeev Gupta , P. K Singh , O. P. Singh "Bond Order, Oxidation number and Dipole Moments of o–,m–,p–Cresol - A Semi -empirical Calculations" Iconic Research And Engineering Journals, 1(7)