2014•Spectrochimica Acta Part A Molecular and Biomolecular SpectroscopyRequires access

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

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Key concepts: Hyperpolarizability, Natural bond orbital, Density functional theory, Delocalized electron, Computational chemistry, Chemistry, Raman spectroscopy, Molecule