Ab initio studies applying the 3-21G, 6-31G, and 6-31G\*\* basis sets and also including the MP2 correction were carried out on H NNH , HNNH , and the 2 2 3 transition state of the reaction H NNH HNNH . First, the geometries of molecules 2 2 3 were optimized using the theoretical methods mentioned
ChemInform Abstract: Ab initio MO Study of Diverse Si3H3+ Isomers.
β Scribed by Gantasala Naga Srinivas; Eluvathingal D. Jemmis; Anatoli A. Korkin; Paul von Rague Schleyer
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 25 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
Structures of a-hydroxybenzylic cations and their conjugate bases, which cover a wide variation of stability, were optimized by means of ab initio molecular orbital method at the RHF/6-31G\* level. Total energies were calculated at the MP2/6-31G\*//RHF/6-31G\* ZPE (scaled 0.9) level. Calculated rela
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1.4 equiv Et2Zn (0.4 M ) 1.2 equiv (Me2CHO),Ti 0.2 equiv (2 + ent-2) 'toluene, -25OC, 20 h 100' %ee 4 -80' %ee2 ' i ' l " ' I
A number of quinoxalines substituted in position 2 with the p-electron excess 2'-benzo[b]furanyl substituent were studied with respect to the sterically/electronically restricted rotation about the C(2)-C(2') bond by 13 C and 15 N chemical shifts (both experimental and calculated by the GIAO method)