Quantum-chemical study of the relative stability of conformers of 1,4-dihydropyrazine and 1,4-dihydro-1,4-diphosphinine
β Scribed by Vashchenko, A. V.; Pavlova, T. O.; Chuvashev, N. F.
- Book ID
- 120599452
- Publisher
- Springer
- Year
- 2013
- Tongue
- English
- Weight
- 226 KB
- Volume
- 83
- Category
- Article
- ISSN
- 1070-3632
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π SIMILAR VOLUMES
ESR, ENDOR and triple resonance studies of 1,4-dihydro-1,3-diphenyl-(la) and 3-tert-butyl-1,4dihydro-lphenyl-l,2,4benzotriazinyl (2a) and of the corresponding radical cation 3a (2a protonated at N-4) yielded the magnitude and the sign of almost all of the 'H and I4N hyperfine coupling (HFC) constant
Optimized geometries and energies for 3,4-dihydro-1,2-dithiin Ε½ . Ε½ . Ε½ . Ε½ . 1 , 3,6-dihydro-1,2-dithiin 2 , 4H-1,3-dithiin 3 , and 2,3-dihydro-1,4-dithiin 4 were calculated using ab initio 6-31G U and MP2r6-31G U rr6-31G U methods. At the MP2r6-31G U rr6-31G U level, the half-chair conformer of 4