ISSN:
1042-7163
Keywords:
Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio and NMR chemical shift (IGLO) calculations on the TZP/MP2/6-31G* level suggest a Cs (1c), or the closely related C1 (1d) structure, rather than the proposed C2v (1a) geometry for hypho-B5H12-. The two equivalent Cs forms interconvert rapidly with a barrier of ca 5 kcal/mol. For hypho-B6H14 (2), at least six isomers examined lie within ca 7 kcal/mol in energy suggesting fluxional behavior, but none of the geometries (including the current proposals in the literature) reproduces the experimental chemical shifts.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/hc.520020413