硝酸异山梨酯的振动光谱和结构的实验和理论研究。
An experimental and theoretical study of the vibrational spectra and structure of Isosorbide dinitrate.
机构信息
Sri Chandrasekharendra Saraswathi Viswa Mahavidyalaya, Kanchipuram, Tamil Nadu, India.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2013 May 15;109:322-30. doi: 10.1016/j.saa.2013.03.031. Epub 2013 Mar 14.
The present work aims at exploring the vibrational spectra of Isosorbide dinitrate and its chemical activity in a five membered ring system. The FT-IR and FT-Raman spectral studies of the Isosorbide dinitrate (ISDN) were carried out. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of ISDN have been calculated using B3LYP density functional theory (DFT) with 6-31G(d,p) as basis set. The calculated HOMO and LUMO energies and density of states (DOS) show the chemical activity of the molecule. Good correlations between the experimental (1)H and (13)C NMR chemical shifts in methanol-d and calculated GIAO shielding tensors were found. The potential energy surface was studied using the DFT method.
本工作旨在探索硝酸异山梨酯的振动光谱及其五元环体系中的化学活性。对硝酸异山梨酯（ISDN）进行了傅立叶变换红外（FT-IR）和傅立叶变换拉曼（FT-Raman）光谱研究。采用 B3LYP 密度泛函理论（DFT），使用 6-31G（d，p）基组，计算了 ISDN 的平衡几何形状、各种键合特征和谐振动频率。ISDN 的 HOMO 和 LUMO 能量以及态密度（DOS）表明了分子的化学活性。在甲醇-d 中观察到实验（1）H 和（13）C NMR 化学位移与计算的 GIAO 屏蔽张量之间存在良好的相关性。使用 DFT 方法研究了势能面。
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