Structural properties of some monosubstituted cyclobutanes determined by ab initio calculation
β Scribed by Torgeir Jonvik; James E. Boggs
- Book ID
- 119115559
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 752 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0166-1280
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## Abstract The structures of fluorobenzene, 1,3βdifluorobenzene, 1,3,5βtrifluorobenzene, 1,2,3βtrifluorobenzene, pentafluorobenzene, and hexafluorobenzene have been determined by the __ab initio__ gradient method with a 4β21 basis set. Approximate corrections have been developed to yield __r__~__e
Ab initio calculations have been used to determine the structural parameters of both the planar and the orthogorial form of H~BNHz. The BN bond hngths were found to be 1.378 A and 1.469 A, respectively. The arrangement about nitrogen is pyramidal in the orthogonal form, The best estimate of the barr