Nonrigid molecules in solution: Internal potential energy surface for acetone dissolved in carbon disulfide. |
| |
| Institution: | 1. X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia;2. Department of Engineering Chemistry, Alva’s Institute of Engineering & Technology, Mijar, Modbidri, 574225, Karnataka, India;3. Department of Physics, Dumlupinar University, Kütahya 43100, Turkey;4. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia;5. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius;6. Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, Branišovská 31, České Budějovice 370 05, Czech Republic;7. Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India;1. Key Laboratory of Inorganic-Organic Hybrid Functional Material Chemistry, Ministry of Education, Tianjin Normal University, Tianjin 300387, China;2. Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry, Tianjin Normal University, Tianjin 300387, China |
| |
| Abstract: | In this article molecular properties of acetone dissolved in carbon disulfide are computed. In particular we focus attention on the evaluation of the internal rotation energy surface of the two rotor acetone molecule. The method we employ is Semiclassical, by combining quantum chemical information about molecules of the sample with the pertinent structural statistical data for the solution. Quantum information is based on the CNDO level of approximation, and the solution structure is given by the solute-solvent atom-atom radial distribution functions (rdfs). These two tools (CNDO, rdfs) can be easily coupled to each other in order to build our Semiclassical method for evaluating molecular properties of dissolved molecules. It is worthwhile to point out that results arising from this method are quantitative in the same extent as normal quantum chemical calculations for isolated molecules. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
