A theoretical study of the sulfenate-sulfoxide rearrangement. Effect of the hydrogen bond complexation

2010 ◽  
Vol 110 (13) ◽  
pp. 2391-2397 ◽  
Author(s):  
Krzysztof K. Zborowski ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Rearrangement Effect

A Theoretical Study of Correlation between Hydrogen-Bond Stability andJ-Coupling through a Hydrogen Bond

2003 ◽  
Vol 86 (10) ◽  
pp. 3265-3273 ◽  
Author(s):  
Shun-ichi Kawahara ◽  
Chojiro Kojima ◽  
Kazunari Taira ◽  
Tadafumi Uchimaru
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Bond Stability

Theoretical study of electron structure and stability of quasiaromatic analogues of azulene

1981 ◽  
Vol 46 (1) ◽  
pp. 31-39 ◽  
Author(s):  
Pavol Zahradník ◽  
Elena Ďurčíková ◽  
Jaroslav Leška
Keyword(s):  
Hydrogen Bond ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Electron System ◽  
Stabilization Energy ◽  
Strong Hydrogen Bond ◽  
Hydrogen Bridge ◽  
Structure And Stability ◽  
Energy Interaction ◽  
The Stability

Semiempirical CNDO/2 method was used in the study of 23 quasiaromatic azulene analogues containing a hydrogen bridge A..H-D, where A and D denote O, NH, or S. The values of the stabilization energy, interaction energy, and changes of Wiberg's indexes suggest that the stability of the studied compounds is caused by a strong hydrogen bond as well as by a strong delocalization of the π-electron system. Derivatives in which A and D are O and NH are especially stable. Derivatives containing an oxo or thio group are preferred in tautomeric equilibriums.

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