Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave., Pittsburgh, PA 15213, USA.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Aug;79(3):654-60. doi: 10.1016/j.saa.2011.03.052. Epub 2011 Mar 31.
In the present work, we have studied the electronic structure, molecular electrostatic potential (MEP) and hydrogen bonding in DMSO-ethanol, DMSO-methanol and DMSO-water complexes by employing the MP2 method. Different conformers were simulated on the basis of possible binding sites guided by molecular electrostatic potential topology. The stronger hydrogen bonded interaction lowers the energy of the conformer. Molecular electron density topology and natural bond orbital analysis were used to explain the strength of interactions. Experimental vibrations are also compared with the calculated normal vibrations. Blue shift is predicted for SC vibration in experimental and theoretical spectra as well. Molecular electrostatic potential and topology are used to understand the interaction strength of the conformer.
在本工作中，我们采用 MP2 方法研究了 DMSO-乙醇、DMSO-甲醇和 DMSO-水复合物中的电子结构、分子静电势（MEP）和氢键。根据分子静电势拓扑学引导的可能结合位点，模拟了不同的构象。较强的氢键相互作用降低了构象的能量。分子电子密度拓扑和自然键轨道分析用于解释相互作用的强度。还将实验振动与计算的正则振动进行了比较。实验和理论光谱中也预测了 SC 振动的蓝移。分子静电势和拓扑学用于理解构象的相互作用强度。
