John Xavier R, Dinesh P
Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India.
Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt C:1569-81. doi: 10.1016/j.saa.2014.10.050. Epub 2014 Oct 24.
The spectroscopic properties of 2-methyl-1-vinylimidazole (abbreviated as 2M1VIM) were examined by FT-IR, FT-Raman and NMR techniques. FT-IR and FT-Raman spectra were recorded in the region 4000-400cm(-1) and 3500-50cm(-1), respectively. The (1)H and (13)C NMR spectra were recorded in CDCl3. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP and LSDA methods with 6-311++G(d,p) basis set. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibration were assigned on the basis of potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanical (SQM) method. The optimized structure of the compound was interpreted and compared with the reported experimental values. The observed vibrational ware numbers, absorption wavelengths and chemical shifts were compared with calculated values. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. As a result, the optimized geometry, and calculated spectroscopic data show a good agreement with the experimental results.
通过傅里叶变换红外光谱（FT-IR）、傅里叶变换拉曼光谱（FT-Raman）和核磁共振（NMR）技术研究了2-甲基-1-乙烯基咪唑（简称为2M1VIM）的光谱性质。FT-IR光谱和FT-Raman光谱分别在4000 - 400cm⁻¹和3500 - 50cm⁻¹区域记录。¹H和¹³C NMR光谱在CDCl₃中记录。采用密度泛函理论（DFT），使用B3LYP和LSDA方法以及6 - 311++G(d,p)基组计算了分子基态的结构和光谱数据。对分子的几何结构进行了完全优化，计算了振动光谱，并根据用缩放量子力学（SQM）方法）方法计算的振动模式的势能分布（PED）指定了基本振动。对化合物的优化结构进行了解释，并与报道的实验值进行了比较。将观察到的振动波数、吸收波长和化学位移与计算值进行了比较。计算得到的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）能量表明分子内发生了电荷转移。结果，优化的几何结构和计算得到的光谱数据与实验结果显示出良好的一致性。
