Optimization of molecular geometries in the PCILO and CNDO/2 formalism. The barrier to internal rotation in thioacetaldehyde |
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| Authors: | Th Weller D Klöpper H-J Köhler |
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| Institution: | Molecular NMR Group, Department of Physics, Karl-Marx University, 701-Leipzig, DDR;Quantum Chemical Group, Department of Chemistry, Karl-Marx University, 701-Leipzig, DDR |
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| Abstract: | The barrier to internal rotation in thioacetaldehyde was investigated within the PCILO and CNDO/2 framework using standard and optimized geometries. The optimized geometries give for the barrier of PCILO a value closer to the experimental one (1.06 kcal mol?1) whereas the CNDO/2 results yield a qualitatively wrong conformational behavior. |
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