Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

header
Reach Us reach to JOCPR whatsapp-JOCPR +44 1625708989
All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.

Original Articles: 2017 Vol: 9 Issue: 6

Spectral Investigations of Protonated Naphthalene using Density Functional Theory

Abstract

We have done the spectral investigations of protonated naphthalene (NpH+) theoretically. The optimized molecular geometry, structural parameters, harmonic frequencies, atomic charges, dipole moment and several thermodynamic functions of protonated naphthalene (NpH+) have been calculated using the Becke three-parameter Lee-Yang-Parr functional (B3LYP) and 6-311++G(d,p) basis set. The calculated vibrational wave numbers of protonated naphthalene have been systematically analyzed and assigned to different normal modes of the molecules.