Jha Omkant, Yadav T K, Yadav R A
Laser and Spectroscopy Laboratory, Department of Physics, Institute of Science, Banaras Hindu University, Varanasi 221005, India.
Laser and Spectroscopy Laboratory, Department of Physics, Institute of Science, Banaras Hindu University, Varanasi 221005, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 15;189:473-484. doi: 10.1016/j.saa.2017.07.067. Epub 2017 Aug 2.
Structural and vibrational studies for the most stable conformer of dopamine {4-(2-Aminoethyl) benzene-1, 2-diol} have been carried out at the DFT/B3LYP/6-311++G** level using the Gaussian 09 software. The IR and Raman spectra have been recorded and analyzed in light of the computed vibrational parameters using the DFT and the PEDs computed with the help of the GAR2PED software. Some of the fundamentals have considerably changed frequencies in going from benzene to dopamine. Except the rocking and wagging modes of the NH group the other four modes are pure group modes. The rocking and wagging modes of the NH group show mixing with the other modes. The two OH stretching vibrations are highly localized modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO study suggests the existence of charge transfer within the molecule and the energy gap supports the pharmacological active property of the dopamine molecule. The NBO analysis has been carried out to understand the proper and improper hydrogen bonding.
使用高斯09软件，在DFT/B3LYP/6-311++G**水平上对多巴胺{4-(2-氨基乙基)苯-1,2-二醇}最稳定构象体进行了结构和振动研究。根据使用DFT计算的振动参数以及借助GAR2PED软件计算的PEDs，记录并分析了红外和拉曼光谱。从苯到多巴胺，一些基频发生了显著变化。除了NH基团的摇摆和摆动模式外，其他四种模式是纯基团模式。NH基团的摇摆和摆动模式与其他模式存在混合。两个OH伸缩振动是高度局域化模式。发现凯库勒苯环伸缩模式几乎保持不变。HOMO-LUMO研究表明分子内存在电荷转移，且能隙支持多巴胺分子的药理活性。进行了NBO分析以了解正常和非正常氢键。
