Table of Contents
Journal of Theoretical Chemistry
Volume 2015 (2015), Article ID 345234, 11 pages
http://dx.doi.org/10.1155/2015/345234
Research Article

Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

1Department of Physics, Govt. Kakatiya P. G. College Jagdalpur, Bastar, Chhattisgarh 494001, India
2Department of Chemistry, Lucknow University, Lucknow, Uttar Pradesh 226007, India

Received 10 September 2014; Revised 25 November 2014; Accepted 25 November 2014

Academic Editor: John R. Sabin

Copyright © 2015 Apoorva Dwivedi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The spectroscopic, optical, and electronic properties of tetrahydrofuran and its derivatives were investigated by FTIR techniques. We have done a comparative study of tetrahydrofuran and its derivatives with B3LYP with 6-311 G (d, p) as the basis set. Here we have done a relative study of their structures, vibrational assignments, and thermal, electronic, and optical properties of ttetrahydrofuran and its derivatives. We have plotted frontier orbital HOMO-LUMO surfaces and molecular electrostatic potential surfaces to explain the reactive nature of tetrahydrofuran and its derivatives.