Ramesh Babu N, Saleem H, Subashchandrabose S, Padusha M Syed Ali, Bharanidharan S
Dept. of Physics, M.I.E.T. Engineering College, Trichy 620007, Tamil Nadu, India.
Dept. of Physics, Annamalai University, Annamalai Nagar 608002, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 5;152:252-61. doi: 10.1016/j.saa.2015.06.112. Epub 2015 Jun 30.
FT-Raman and FT-IR spectra were recorded for1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol (MTPN) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, IR and the Raman scattering intensities were computed using DFT/6-311++G (d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the IR and Raman spectra, based on the TED of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated. The intra-molecular charge transfer was calculated by means of NBO. Hyperconjugative interaction energy was more during the π-π(∗) transition. Energy gap of the molecule has been found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable.
记录了固态1-(5-甲基-[1,3,4]噻二唑-2-基)-吡咯烷-2-醇(MTPN)样品的傅里叶变换拉曼光谱和傅里叶变换红外光谱。使用DFT/6-311++G(d,p)水平计算平衡几何结构、谐振动频率、红外和拉曼散射强度。基于简正模式的振动模式归属，将该理论水平下获得的结果用于红外光谱和拉曼光谱的详细解释。计算了键长、键角和二面角等分子参数。通过自然键轨道计算分子内电荷转移。在π-π(∗)跃迁过程中，超共轭相互作用能更大。通过最高占据分子轨道(HOMO)和最低未占据分子轨道(LUMO)计算得到分子的能隙，因此带隙较小，似乎更稳定。
