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Theoretical Determination of Molecular Structure and Conformation. XI. The Puckering of Oxolanes

 

作者: Dieter Cremer,  

 

期刊: Israel Journal of Chemistry  (WILEY Available online 1983)
卷期: Volume 23, issue 1  

页码: 72-84

 

ISSN:0021-2148

 

年代: 1983

 

DOI:10.1002/ijch.198300010

 

出版商: WILEY‐VCH Verlag

 

数据来源: WILEY

 

摘要:

AbstractStructural, conformational and energetic properties of cyclopentane (1) and the seven oxolanes monoxolane (2), 1,3‐dioxolane (3), 1,2‐dioxolane (4), 1,2,4‐trioxolane (5), 1,2,3‐trioxolane (6), tetroxolane (7), and pentoxolane (8) are investigated employing the polarized 6‐31G* basis set at the Hartree‐Fock level of theory. Extensive geometry optimization is carried out within the model of the semirigid pseudorotor. The conformational potentialsVof compounds 1–8 are evaluated as a function of the puckering amplitudeqand the pseudorotation phase angle Φ. Ring molecules 1 and 8 are free pseudorotors, while pseudorotation is hindered by barriers ≤ 3.3 kcal/mol for oxolanes 2–7. Puckering and inversion barriers increase with the number of O‐O bonds but decrease with the number of ether bridges. PuckeredC2‐symmetrical twist forms are the most stable conformations for compounds 2–7 but 6, where highest stability is found for theC2‐symmetrical envelope forms. At room temperature a multitude of conformers of 1–8 coexists either because of free pseudorotation (barriers

 

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