Molecular structure, vibrational spectra and NBO analysis of phenylisothiocyanate by density functional method |
| |
| Authors: | P Mani H Umamaheswari B Dominic Joshua N Sundaraganesan |
| |
| Institution: | aDepartment of Physics, Hindustan College of Engineering, Padur, Kelambakkam 603 103, Tamil Nadu, India;bDepartment of Science and Humanities, Srinivasa Institute of Technological and Management Studies, Chittoor, Andhra Pradesh, India;cDepartment of Physics (Engg.), Annamalai University, Annamalai Nagar 608 002, Tamil Nadu, India |
| |
| Abstract: | The molecular geometry, vibrational frequencies and NBO analysis of phenylisothiocyanate (PITC) in the ground state have been calculated by using density functional theory calculation (B3LYP) with 6-311++G(d,p) basis set. The optimized geometrical parameters obtained by DFT calculations are in good agreement with experimental values. Comparison of the observed fundamental vibrational frequencies of the PITC and calculated result by density functional theory (B3LYP) indicates B3LYP is superior for molecular vibrational problems. The entropy of the title compound was also performed at HF/B3LYP/6-311++G(d,p) levels of theory. Natural bond orbital (NBO) analysis of title molecule is also carried out. A detailed interpretation of the IR and Raman spectra of PITC is reported on the basis of the calculated potential energy distribution (PED). The theoretical spectrogram for IR spectrum of the title molecule has been constructed. |
| |
| Keywords: | Density functional theory Phenylisothiocyanate NBO Vibrational spectra Hartree– Fock |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
