Conformational Analysis of 2,2′-bifuran: Correlated High-level Ab initio and DFT Results
✍ Scribed by J. C. Sancho-García; A. Karpfen
- Book ID
- 105885925
- Publisher
- Springer
- Year
- 2006
- Tongue
- English
- Weight
- 141 KB
- Volume
- 115
- Category
- Article
- ISSN
- 1432-2234
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All the possible rotamers of 2-aminoethanol and 2-amino-ethanethiol were fully optimized at the ab initio level using the 6-31G\*\* basis with correlation energy inclusion and zero-point energy evaluation. Thirteen local minima for the former and 14 for the latter compound were found. In both molecu
## Abstract Relative stabilities and singlet–triplet energy differences are calculated for 24 C~2~NX azacarbenes (where X is H, F, Cl, and Br). Three skeletal arrangements are employed including azacyclopropenylidene, [(imino)methylene]carbene, and cyanocarbene. Halogens appear to alternate the ele