## Abstract The electrocyclization of 4โsubstituted 3โsilyloxyโ2โazadienes to ฮฒโlactams was studied at the MP2/6โ31G\* level of theory and the effect of the substituents on the reactivity of the azadiene and on the stereochemistry of the cyclic products was evaluated. It was shown that the electroc
Effect of dimerization on Raman intensities: An SCF ab initio study of (HCl)2
โ Scribed by B. Silvi; M. Allavena
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 432 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0377-0486
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๐ SIMILAR VOLUMES
C-C bond. When the hydrogens are bent inward, they approach the nodes and their coefficients decrease. This means that CH bonding character is diminished. The opposite is true when the hydrogens are bent back. Not only additional CH but also enhanced CC bonding develops. The energy of the azu orbita
Ab initio shieldings for a number of methyl and ethyl phosphines agree well with experimental values. An increase of the intersubstituent angles generally causes a deshielding effect that may be understood in terms of a decrease of the HOMO-LUMO energy gap. However, โฃ-, b-, and c-substituent effects
The effect of electric field strength of the selectivity filter on ionic selectivity of the sodium channel has been studied by ab initio molecular orbital calculations. On the basis of the previous method, two kinds of model systems, the \(\mathrm{FCO}_{2} \mathrm{M}\) system and the \(\mathrm{FCO}_
The Self-Consistent Reaction Field theory (extended to found to be significant; for instance, the ฮฒ zzz tensor component of TATB is calculated to be twice as large in include an ellipsoidal cavity for the solute and a multipolar expansion of the field) is used to investigate the influence of dichlor