title: Molecular vibrational investigation [FT-IR, FT-Raman, UV-Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations.
abstract: In the present research work, the FT-IR, FT-Raman spectra of the Bis(thiourea) Nickel chloride (BTNC) were recorded and analyzed. The observed fundamental frequencies in finger print and functional group regions were assigned according to their uniqueness region. The computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The present organo-metallic compound was made up of covalent and coordination covalent bonds. The modified vibrational pattern of the complex molecule associated with ligand group was analyzed. Furthermore, the (13)C NMR and (1)H NMR spectral data were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP/6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A investigation on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.
authors.affiliation: Department of Physics, A.V.C. College, Mayiladuthurai, Tamil Nadu, India. Electronic address: anandphy09@gmail.com.
authors.forename: S
authors.initials: S
authors.lastname: Anand
authors.affiliation: Department of Physics, Government Arts College, Kumbakonam, Tamil Nadu, India.
authors.forename: R S
authors.initials: RS
authors.lastname: Sundararajan
authors.affiliation: Department of Physics, Government Arts College, Kumbakonam, Tamil Nadu, India.
authors.forename: C
authors.initials: C
authors.lastname: Ramachandraraja
authors.affiliation: Department of Physics, A.V.C. College, Mayiladuthurai, Tamil Nadu, India.
authors.forename: S
authors.initials: S
authors.lastname: Ramalingam
authors.affiliation: Department of Physics, A.V.C. College, Mayiladuthurai, Tamil Nadu, India.
authors.forename: R
authors.initials: R
authors.lastname: Durga
mesh_terms: D002247:Carbon Isotopes / Q000737:chemistry; D004583:Electrons; D006860:Hydrogen Bonding; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D008670:Metals / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D009532:Nickel / Q000737:chemistry*; D016011:Normal Distribution; D055095:Optics and Photonics; D012984:Software; D012997:Solvents / Q000737:chemistry; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D002247:Carbon Isotopes; D008024:Ligands; D008670:Metals; D012997:Solvents; C022838:nickel chloride; D009532:Nickel
keywords: BTNC; Bis(thiourea) Nickel chloride; Chemical shifts; FMO; GIAO; Optical properties