A new, locally distributed-origin gauge (LDO) model for calculating vibrational circular dichroism intensity, which requires only unperturbed, non-localized, ground-state electronic wavefunctions, is formulated. Implementation of the model at the ab initio level yields VCD intensities for (S, S)-oxi
Vibrational absorption and circular dichroism in 2,3-d2-oxirane. Interpretation of the observed intensities
β Scribed by P.L. Polavarapu; P.K. Bose
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 321 KB
- Volume
- 143
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Vibrational absorption and circular dichroism intensities due to the C-H stretching vibrations of 2,3-d+xiranc are interpreted by deriving semi-classical expressions involving the charge reorganization.
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MCD measuremepts have been used to estimate the ground-and excited-state magnetic moments and zero-field splittings for the 4A2 -'E('D) km&ion in CssCoCls. Most of the recenrextensive work on magnetic circular dichroism (MCD) [l] has concentrated on situations in which the linewidths have been large
## Abstract Pexiganan (GlyβIleβGlyβLysβPheβLeuβLysβLysβAlaβLysβLysβPheβGlyβLysβAlaβPheβValβLysβIleβLeuβLysβLys), a 22 amino acid peptide, is an analogue of the magainin family of antimicrobial peptides present in the skin of the African clawed frog. Conformational analysis of pexiganan was carried
Two theoretical models for the interpretation of the existing data of CH-stretching overtones' vibrational circular dichroism data are presented. The first model is based on the quantum mechanical Van Vleck contact transformation theory and is applied to the full vibrational problem, the second is b