IR-LD Spectral Study and ab Initio Calculations of 1-Phenyl 3-Substituted Pyrazol-5-Ones
β Scribed by B. B. Ivanova; A. G. Chapkanov; M. G. Arnaudov; I. K. Petkov
- Publisher
- Springer
- Year
- 2005
- Tongue
- English
- Weight
- 107 KB
- Volume
- 16
- Category
- Article
- ISSN
- 1040-0400
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π SIMILAR VOLUMES
## Abstract Ab initio calculations on the conformations of several electronβrich and electronβpoor alkenes 2, 8β15 were performed up to the MP2/6β31G^\*^/RHF/6β31G^\*^ level. It was proven that allylic 1,3βstrain can be traced back to steric interactions between the allylic center and the (Z) subst
The low-lying intmvalence and Rydberg excited states of cyclohepta-lJ,Striene and cycloocta-1,3,5,7-tetraene, accessed by one-and twc-photon absorption, have been investigated at ab initio level by utilizing RPA vertical transition energies and amplitudes. The nature of the first valence-like excite