The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ β’ β’ ion (1). The heat of formation of 1 Is e
An ab initio molecular orbital study of structures and energies of spirocompounds: spiro[3.3]heptane and spiro[3.3]hepta-1,5-diene
β Scribed by James Kao; Leo Radom
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- French
- Weight
- 712 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0040-4020
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π SIMILAR VOLUMES
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
Hartree-Fock 6-31G(d) structures for the neutral, positive ion, and negative ion bimolecular complexes of NH3 with the firstand second-row hydrides AH, (AH, = NH3,0Hz, FH, PH3, SH2, and ClH) have been determined. All of the stable neutral complexes except (NH3)2, the positive ion complexes with NH3