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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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