کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1229494 | 968734 | 2015 | 11 صفحه PDF | دانلود رایگان |
• Mulliken and MEP analyses are used to identify reactive sites in PDPOTSC.
• NBO analysis indicates that the hyperconjucation interaction takes place between LP (1) N52 atom to π∗ C3N51 and π∗ C53S54.
• The small energy gap indicates that charge transfer takes place within the molecule.
• Higher first hyperpolarizabilities value shows that the molecule has good NLO behavior.
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.
Figure optionsDownload as PowerPoint slide
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 136, Part B, 5 February 2015, Pages 782–792