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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Arockia doss, M. Saleem, H. Rajarajan, G. Thanikachalam, V. Bharanidharan, S. Savithiri, S. |
| Description | Country affiliation: India Author Affiliation: Savithiri S ( Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.); Arockia doss M ( Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.); Rajarajan G ( Department of Chemistry, Annamalai University, Annamalainagar 608 002, India. Electronic address: rajarajang70@gmail.com.); Thanikachalam V ( Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.); Bharanidharan S ( Department of Physics, Annamalai University, Annamalainagar 608 002, India.); Saleem H ( Department of Physics, Annamalai University, Annamalainagar 608 002, India.) |
| 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 (ßo) values have been computed using DFT/B3LYP and HF methods. The calculated result (ßo) 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. |
| ISSN | 13861425 |
| Volume Number | 136 Pt B |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-02-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Piperidones Chemistry Thiosemicarbazones Models, Molecular Molecular Conformation Quantum Theory Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Static Electricity Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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