Molecular structure and vibrational spectroscopic studies of prothionamide by density functional theory
详细信息 查看全文
- 作者：A. Yilmaz ; ayberk@istanbul.edu.tr" class="auth_mail" title="E-mail the corresponding author ; O. Bolukbasi
- 关键词：DFT calculations ; Prothionamide ; Potential energy surface map ; NBO ; Vibrational spectra ; ELF
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：2016
- 出版时间：5 January 2016
- 年：2016
- 卷：152
- 期：Complete
- 页码：262-271
- 全文大小：2336 K
文摘
- •
The most stable conformer of PTH was obtained by PES scan.
- •
FT-Mid IR, FT-Far IR and FT-Raman spectroscopy investigation have been carried out.
- •
The anharmonic and harmonic wavenumbers were calculated.
- •
The normal coordinate analysis was utilized.
- •
HOMO–LUMO, NBO and ELF basin analyses were performed.