Ab initio study of 1,4-dithiin and its cation radical and dication
โ Scribed by Tatsuya Nakano; Kenji Morihashi; Osamu Kikuchi
- Book ID
- 113257354
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 461 KB
- Volume
- 231
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio calculations are performed for AgNH 3 and Ag+NH3 at the MP2 level of theory. The equilibrium structures show C3v symmetry, the Ag-NH 3 (Ag+-NH3) stabilization energy is 0.20 eV (2.00 eV). The frequencies of the silver-ammonia stretching and bending vibrations are calculated. The theoretica
Ab initio SCF calculations with the 6 -3 1 ~ basis set for the thymine dimer (cys-syn form) and the thymine dimer radical cation are reported. The fusion of the thymine bases at the C5 and C6 positions involves the formation of a cyclobutane ring with puckering. The puckering causes a notable differ
Optimized geometries and energies for 3,4-dihydro-1,2-dithiin ลฝ . ลฝ . ลฝ . ลฝ . 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
In contrast with previous studies, it is found that the most stable structure of the GeH: radical cation has C, symmetry and the relative stability decreases in the order C,> Crv> D2.+ In addition no Cgv structure can be a minimum on the potential energy surface of GeH: . The most stable C, structur