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International Journal of Spectroscopy
Volume 2014 (2014), Article ID 841593, 15 pages
Research Article

Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method

School of Basic Sciences, Indian Institute of Technology Mandi, Mandi, Himachal Pradesh-175001, India

Received 17 February 2014; Revised 2 April 2014; Accepted 5 April 2014; Published 9 July 2014

Academic Editor: Hakan Arslan

Copyright © 2014 Diwaker and Abhishek Kumar Gupta. 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.


In the present work we have reported the optimized ground state geometry, harmonic vibrational frequencies, NMR chemical shifts, NBO analysis, and molecular electrostatic potential surface map of the title compound using DFT/B3LYP/6-311++G(2d, 2p) level of theory. We have compared our calculated results with the experimentally obtained values and found that both are in close agreement with each other. We have used the gauge-invariant atomic orbital (GIAO) approach to calculate the NMR (13C and 1H) chemical shifts using Gaussian 09 package. TD-DFT (time-dependent DFT) approach has been used to simulate the electronic spectra of the title compound in order to account for excited states. Other molecular properties such as HOMO-LUMO energies, NBO analysis, and PED distribution analysis have been studied and reported using DFT/B3LYP/6-311++G(2d, 2p) level of theory.