期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 79, 期 3, 页码 654-660出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2011.03.052
关键词
Molecular electrostatic potential topology; Molecular electron density topology; Natural bond orbital analysis; Frequency shift
类别
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. (C) 2011 Elsevier B.V. All rights reserved.
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