The importance of geometry and its relation with property in montmorillonite have been studied in terms of octahedral Ε½ . aluminum and tetrahedral silicon present in the framework. Quantum chemical QC calculations were performed using Ε½ . Ε½ . MNDO modified neglect of differential overlap and DFT den
Quantum-Chemical Study of the Electron Structure and Spectroscopic Properties of Phenylbenzimidazole and its Derivatives
β Scribed by I. A. Abronin; V. A. Rakitina; I. V. Slugin; M. V. Shablygin
- Book ID
- 111581927
- Publisher
- Springer US
- Year
- 2004
- Tongue
- English
- Weight
- 58 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0015-0541
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π SIMILAR VOLUMES
## Abstract The unrestricted HF method in the INDO approximation with optimized geometry was used to describe the electronic structure of the heteroβring of verdazyl and the derivatives of the latter. The results obtained are in good agreement with the experimental EPR spectra of triphenylverdazyl
## Abstract Densityβfunctional theory studies were applied to investigate the structural, electronic, and optical properties of 9βheterofluorenes achieved by substituting the carbon at 9 position of fluorene with silicon, germanium, nitrogen, phosphor, oxygen, sulfur, selenium, or boron. These hete