Therαstructure of cyclobutane from its dipolar couplings
作者:
AngelL. Esteban,
MaríaP. Galache,
期刊:
Molecular Physics
(Taylor Available online 1991)
卷期:
Volume 74,
issue 2
页码: 283-292
ISSN:0026-8976
年代: 1991
DOI:10.1080/00268979100102231
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The molecular structure of cyclobutane has been analysed from its previously measured dipolar couplings. Assuming that the cyclobutane molecule oscillates between two equivalent bent conformers, the C-H bond length decreases from an anomalous value of 1·144 Å to 1·097 Å when harmonic vibration corrections are applied to observed dipolar couplings. The optimized values for the remaining geometric parameters are: 0·26 Å for the puckering amplitude, 109.8° for the HCH bond angle and 3.5° for the methylene rocking coordinate. The inversion barrier (ΔV) value cannot be determined because the RMS deviation between observed and calculated direct couplings remains practically unaltered for ΔVvalues greater than 4 kJ mol-1.
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