Calculations of optical rotation: Influence of molecular structure
Ab initio Hartree-Fock (HF) method and Density Functional Theory (DFT) were used to calculate the optical rotation of 26 chiral compounds. The effects of theory and basis sets used for calculation, solvents influence on the geometry and values of calculated optical rotation were all discussed. Th...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2012-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2012/0352-51391100207Y.pdf |