Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Mar;88:220-31. doi: 10.1016/j.saa.2011.12.037. Epub 2011 Dec 22.
The FT-IR (4000-400 cm(-1)) and FT-Raman (4000-100 cm(-1)) spectral measurements and complete assignments of the observed spectra of 2-amino-4-methylbenzothiazole (2A4MBT) have been proposed. Ab initio and DFT calculations have been performed and the structural parameters of the compound were determined from the optimised geometry with 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. (1)H and (13)C NMR spectra were recorded and (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO, LUMO and band gap energies were measured by time-dependent DFT (TD-DFT) approach. The geometric parameters, energies, harmonic vibrational frequencies, IR intensities, Raman activities chemical shifts and absorption wavelengths were compared with the available experimental data of the molecule. The influences of methyl and amino groups on the skeletal modes and on the proton chemical shifts have been investigated.
提出了 2-氨基-4-甲基苯并噻唑（2A4MBT）的 FT-IR（4000-400 cm(-1)) 和 FT-Raman（4000-100 cm(-1)) 光谱测量和观测光谱的完全分配。进行了从头算和 DFT 计算，并从优化的几何形状确定了化合物的结构参数，使用了 6-31G(d,p)、6-311++G(d,p) 和 cc-pVDZ 基组，并给出了能量、谐振动频率、去偏振比、IR 强度和拉曼活性。记录了 (1)H 和 (13)C NMR 谱，并使用无规原子轨道（GIAO）方法计算了分子的 (1)H 和 (13)C 核磁共振化学位移。还记录了化合物的紫外-可见光谱，并通过时间相关的 DFT（TD-DFT）方法测量了电子性质，如 HOMO、LUMO 和能带隙能量。比较了几何参数、能量、谐振动频率、IR 强度、拉曼活性、化学位移和吸收波长与分子的可用实验数据。研究了甲基和氨基对骨架模式和质子化学位移的影响。
