Photo Gallery

Login

Search

News & Updation

  • Updated Version
  • WJPPS introducing updated version of OSTS (online submission and tracking system), which have dedicated control panel for both author and reviewer. Using this control panel author can submit manuscript
  • Call for Paper
    • WJPPS  Invited to submit your valuable manuscripts for Coming Issue.
  • Journal web site support Internet Explorer, Google Chrome, Mozilla Firefox, Opera, Saffari for easy download of article without any trouble.
  •  
  • WJPPS Impact Factor
  • Its our Pleasure to Inform you that WJPPS Impact Factor has been increased from  7.454 to 7.632  due to high quality Publication at International Level

  • ICV
  • WJPPS Rank with Index Copernicus Value 84.65 due to high reputation at International Level

  • WJPPS: JUNE ISSUE PUBLISHED
  • JUNE 2021 Issue has been successfully launched on 1 June 2021.

Abstract

COMPUTATIONAL STUDY ON THE ELECTRONIC STRUCTURE OF METHICILLIN ZWITTERIONS BY AUSTIN MODEL-1 METHOD

B. Mahipal Reddy1, G. V. R. Saimadhukar, T. Karunakar and B. Rajeshwar Rao*

ABSTRACT

The electronic structure and conformational analysis of methicillin zwitterions have been optimized and calculated in the gas phase, usually considering an isolated molecule surrounded in a vacuum by using semi-empirical molecular orbital AM1 method. Further, the mechanism of formation of zwitterions has been studied. In this connection, the heats of formation (ΔHf o), dipole moment (μ), ionization potential (IP), Electron affinity (eV) (A), Chemical hardness (ƞ), Chemical potential (μ0), Electronegativity (χ), Global softness (S), full atomic charges and energies of frontier molecular orbitals (EHOMO and ELUMO) have been calculated and discussed. The effects of conformational changes and electronic properties have also been discussed for stable conformations. The stability is observed in the increased order of 2 < 3 < 1.

Keywords: Methicillin, AM1, zwitterions, induction effect, frontier molecular orbital.


[Full Text Article]

Call for Paper

World Journal of Pharmacy and Pharmaceutical Sciences (WJPPS)
Read More

Online Submission

World Journal of Pharmacy and Pharmaceutical Sciences (WJPPS)
Read More

Email & SMS Alert

World Journal of Pharmacy and Pharmaceutical Sciences (WJPPS)
Read More