Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations

Y. Sheena Mary, K. Raju, C. Yohannan Panicker, Abdulaziz A. Al-Saadi, Thies Thiemann

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)

Abstract

The conformational behavior and structural stability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride were investigated by using density functional theory. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride have been investigated experimentally and theoretically. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of the title compound is 15.8 × 10-30esu, and is 121.54 times that of the standard NLO material urea and the title compound is an attractive object for future studies of nonlinear optical properties. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported.

Original languageEnglish
Pages (from-to)471-483
Number of pages13
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume131
DOIs
Publication statusPublished - Oct 15 2014

Keywords

  • Cinnamic acid
  • Conformational analysis
  • FT-IR
  • FT-Raman
  • MEP

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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