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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. doi:10.1016/S0009-2614(03)00667-5 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 | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Journal or Publication Title: | CHEMICAL PHYSICS LETTERS | ||||
Publisher: | ELSEVIER SCIENCE BV | ||||
ISSN: | 0009-2614 | ||||
Official Date: | 28 May 2003 | ||||
Dates: |
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Volume: | 373 | ||||
Number: | 5-6 | ||||
Number of Pages: | 9 | ||||
Page Range: | pp. 606-614 | ||||
DOI: | 10.1016/S0009-2614(03)00667-5 | ||||
Publication Status: | Published |
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