ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The ab initio theories of electronic and vibrational circular dichroism are presented in brief. For electronic circular dichroism, emphasis is placed on the derivation of optical rotatory strengths by the perturbative configuration interaction approach as implemented in the program PCI. An application to the chiroptical properties of the disulfide chromophore is described. In the infrared region, the ab initio vibronic coupling theory (VCT) of vibrational circular dichroism (VCD) as implemented in the program VCT90, is presented. The relationship to the ab initio magnetic field perturbation (MFP) formalism and an approximate locally distributed origin-gauge (LDO) model is described. The VCT and MFP formulations are compared in large basis set and electron correlated studies of the model system, NHDT, and the experimentally characterized molecule, 2,3-dideuteriooxirane. The LDO model of VCD is applied, together with NMR and molecular mechanics techniques, to the investigation of the conformations of the anticancer drug, taxol. Coupled oscillator models are introduced. Applications both in the area of electronic and vibrational circular dichroism, especially to the determination of secondary structures of proteins and nucleic acids are remarked upon. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
9 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560520833
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