alexa Experimental [FT-IR and FT-Raman] Analysis and Theoreti
ISSN: 2376-130X

Journal of Theoretical and Computational Science
Open Access

Like us on:
OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Review Article

Experimental [FT-IR and FT-Raman] Analysis and Theoretical [IR, Raman, NMR and UV-Visible] Investigation on Propylbenzene

S Xavier1,2, S Ramalingam3* and S Periandy4

1Department of Physics, St. Joseph College of Arts and Science, Cuddalore, Tamil Nadu, India

2Barathiyar University, Coimbathore, Tamilnadu, India

3Department of Physics, A.V.C. College, Mayiladuthurai, Tamil Nadu, India

4Department of Physics, Tagore Arts College, Puducherry, India

*Corresponding Author:
S Ramalingam
Department of Physics
A.V.C. College, Mayiladuthurai
Tamil Nadu, India
Tel: + 04364225367
Fax: +04364225367
E-mail: [email protected]

Received date: December 05, 2013; Accepted date: January 15, 2014; Published date: January 22, 2014

Citation: Xavier S, Ramalingam S, Periandy S (2014) Experimental [FT-IR and FT-Raman] Analysis and Theoretical [IR, Raman, NMR and UV-Visible] Investigation on Propylbenzene. J Theor Comput Sci 1:109. doi:10.4172/2376-130X.1000109

Copyright: © 2014 Xavier S, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

 

Abstract

In the present methodical study, FT-IR, FT-Raman and NMR spectra of the Propylbenzene were recorded and the fundamental vibrational frequencies were tabulated and assigned. The Gaussian hybrid computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were compared with experimental values. The change of chemical environment of present compound due to the addition of Ethyl and methyl chain was studied. Moreover, 13C NMR and 1H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts related to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The calculated HOMO and LUMO energies (kubo gap) were displayed in the figures which show that the occurring of charge transformation within the molecule. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties related to Polarizability and hyperpolarizability was also discussed. The local reactivity of the molecule has been studied using Fukui function.

Keywords

Related Subjects

Share This Page

Additional Info

Loading
Loading Please wait..
 
Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords