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Coupled-cluster calculations of optical rotation
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UNSPECIFIED (2003) Coupled-cluster calculations of optical rotation. CHEMICAL PHYSICS LETTERS, 373 (5-6). pp. 606-614. ISSN 0009-2614
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Official URL: http://dx.doi.org/10.1016/S0009-2614(03)00667-5
Abstract
CC2 and CCSD coupled-cluster calculations of the sodium D line specific rotations of 13 chiral organic molecules are compared to HF and DFT/B3LYP calculations and to experiment. For 12 of the molecules, whose [alpha](D) values are in the range 0-200, CCSD and B3LYP [alpha](D) values are in very similar agreement with experiment: average deviations are 19.8 and 19.4, respectively. CC2 and HF values are less accurate: average deviations are 24.7 and 32.2, respectively. For one molecule, norbornenone, the CCSD [alpha](D) value (741) is very different from the B3LYP value (1216) and in much worse agreement with experiment (1146). (C) 2003 Elsevier Science B.V. All rights reserved.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
| Journal or Publication Title: | CHEMICAL PHYSICS LETTERS |
| Publisher: | ELSEVIER SCIENCE BV |
| ISSN: | 0009-2614 |
| Date: | 28 May 2003 |
| Volume: | 373 |
| Number: | 5-6 |
| Number of Pages: | 9 |
| Page Range: | pp. 606-614 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/9683 |
Data sourced from Thomson Reuters' Web of Knowledge
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