Structures and stabilities of three-membered rings containing a hypervalent atom

Journal of Physical Chemistry A

Volumn 105, Issue 47, 2001, Pages 10711-10718

  Ikeda, Hirotaka ^a   Inagaki, Satoshi ^a  

^a GIFU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON DELOCALIZATION; RING STRAINS;

ATOMS; CHEMICAL BONDS; CHEMICAL REACTIONS; ELECTRONS; ISOMERS; MOLECULAR STRUCTURE; MOLECULES; STABILITY;

AROMATIC COMPOUNDS;

EID: 0035969766     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0110915     Document Type: Article

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30. n): (Figure Presented) The successive rehybridization by the 2 × 2 orthogonal matrix was carried out to give the maximum P value or the minimum P* value. Each lone pair orbital is represented by a hybrid orbital. The remaining hybrid orbitals are vacant orbitals.
31. 20 All geometries examined here were optimized by the gradient methods and checked by the frequency calculations using analytical second derivatives. The relative and strain energies were corrected with the zero-point energies. The geometries and the wave functions for the analysis of the bond interactions were obtained by the RHF/6-31G* calculations.
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35. 23b The structures have the similar features as 1a and as 5a and 6a.
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38. 3) with the ethyl group in the apical position and the hydrogen in the equatorial position. We used the reference molecules in which the bond angle (∠C-P-C or ∠C-P-H) is fixed to 90°.