title: Spectroscopic (FT-IR, FT-Raman) and quantum mechanical studies of 3t-pentyl-2r,6c-diphenylpiperidin-4-one thiosemicarbazone.
abstract: In this study, the molecular structure and vibrational spectra of 3t-pentyl2r,6c-diphenylpiperidin-4-one thiosemicarbazone (PDPOTSC) were studied. The ground-state molecular geometry was ascertained by using the density functional theory (DFT)/B3LYP method using 6-31++G(d,p) as a basis set. The vibrational (FT-IR and FT-Raman) spectra of PDPOTSC were computed using DFT/B3LYP and HF methods with 6-31++G(d,p) basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED⩾10%) of the vibrational modes, calculated with scaled quantum mechanics (SQM) methods PQS program. The electrical dipole moment (μ) and first hyperpolarizability (βo) values have been computed using DFT/B3LYP and HF methods. The calculated result (βo) shows that the title molecule might have nonlinear optical (NLO) behavior. Atomic charges of C, N, S and molecular electrostatic potential (MEP) were calculated using B3LYP/6-31G++(d,p). The HOMO-LUMO energies were calculated and natural bonding orbital (NBO) analysis has also been carried out.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: S
authors.initials: S
authors.lastname: Savithiri
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: M
authors.initials: M
authors.lastname: Arockia doss
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India. Electronic address: rajarajang70@gmail.com.
authors.forename: G
authors.initials: G
authors.lastname: Rajarajan
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: V
authors.initials: V
authors.lastname: Thanikachalam
authors.affiliation: Department of Physics, Annamalai University, Annamalainagar 608 002, India.
authors.forename: S
authors.initials: S
authors.lastname: Bharanidharan
authors.affiliation: Department of Physics, Annamalai University, Annamalainagar 608 002, India.
authors.forename: H
authors.initials: H
authors.lastname: Saleem
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D010881:Piperidones / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013882:Thiosemicarbazones / Q000737:chemistry*
chemical_list: C569446:3-pentyl-2,6-diphenylpiperidin-4-one; D010881:Piperidones; D013882:Thiosemicarbazones
keywords: 3t-Pentyl-2r,6c-diphenylpiperidin-4-one thiosemicarbazone; DFT; HOMO–LUMO; NBO; NLO; TED