화학공학소재연구정보센터
Chemical Physics Letters, Vol.373, No.5-6, 606-614, 2003
Coupled-cluster calculations of optical rotation
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.