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Spectrochim Acta A Mol Biomol Spectrosc. 2014;121:268-75. doi: 10.1016/j.saa.2013.10.081. Epub 2013 Nov 1.

Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide.

Author information

1
Department of Physics, AMET University, Kanathur, Chennai 603 112, India. Electronic address: saravapj@gmail.com.
2
Department of Physics, L.N. Govt. Arts College, Ponneri, Thiruvallur 601 204, India.
3
Research & Development, St. Peter's University, Avadi, Chennai 600 054, India.
4
Faculty of Chemistry, Department of Physical and Analytical Chemistry, University Oviedo-CINN, C/Julian Claveria, 8, 33006 Oviedo (Asturias), Spain.

Abstract

Crystallographic, experimental (FT-IR and FT-RS) and theoretical density function theory (DFT) and UV-Vis spectra of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide) (ECET) are investigated. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values. Molecular stability has been analyzed using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis and the limits of the molecular electrostatic potential observed. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule.

KEYWORDS:

Crystallography; Density of states; FT-IR; FT-RAMAN; HOMO–LUMO; NLMO

PMID:
24252291
DOI:
10.1016/j.saa.2013.10.081
[Indexed for MEDLINE]

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