title: 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.
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.
authors.affiliation: Department of Physics, AMET University, Kanathur, Chennai 603 112, India. Electronic address: saravapj@gmail.com.
authors.forename: R R
authors.initials: RR
authors.lastname: Saravanan
authors.affiliation: Department of Physics, L.N. Govt. Arts College, Ponneri, Thiruvallur 601 204, India.
authors.forename: S
authors.initials: S
authors.lastname: Seshadri
authors.affiliation: Research & Development, St. Peter's University, Avadi, Chennai 600 054, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Faculty of Chemistry, Department of Physical and Analytical Chemistry, University Oviedo-CINN, C/Julian Claveria, 8, 33006 Oviedo (Asturias), Spain.
authors.forename: R
authors.initials: R
authors.lastname: Mendoza-Meroño
authors.affiliation: Faculty of Chemistry, Department of Physical and Analytical Chemistry, University Oviedo-CINN, C/Julian Claveria, 8, 33006 Oviedo (Asturias), Spain.
authors.forename: S
authors.initials: S
authors.lastname: Garcia-Granda
mesh_terms: D018360:Crystallography, X-Ray; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012663:Semicarbazides / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014732:Vibration
chemical_list: D012663:Semicarbazides
keywords: Crystallography; Density of states; FT-IR; FT-RAMAN; HOMO–LUMO; NLMO