ChemInform Abstract: AB INITIO STUDIES OF STRUCTURAL FEATURES NOT EASILY AMENABLE TO EXPERIMENT. PART 7. MOLECULAR STRUCTURE AND CONFORMATIONAL ANALYSIS OF UREA AND CARBAMIC ACID

1981 ◽  
Vol 12 (47) ◽  
Author(s):  
C. VAN ALSENOY ◽  
J. O. WILLIAMS ◽  
L. SCHAEFER
Keyword(s):  
Molecular Structure ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Structural Features ◽  
Carbamic Acid

Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone

2002 ◽  
Vol 80 (7) ◽  
pp. 845-855 ◽  
Author(s):  
Ken S Lau ◽  
Athena Mantas ◽  
Gregory A Chass ◽  
Fernando H Ferretti ◽  
Mario Estrada ◽  
...  
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Structural Features ◽  
Hydroxyl Groups ◽  
Energy Minimum ◽  
Optimal Stabilization ◽  
Anti Oxidant ◽  
Flavone Derivatives ◽  
Potential Energy Minimum ◽  
Ab Initio And Dft

Ab initio and DFT conformational analysis was performed on the flavone derivatives chrysin (5,7-dihydroxyflavone; 2-phenyl-5,7-dihydroxy-4H-1-benzopyran-4-one) and 7,8-dihydroxyflavone (2-phenyl-7,8-dihydroxy-4H-1-benzopyran-4-one). The structural features required for optimal stabilization in each molecule were identified. It was discovered that sparsely placed hydroxyl groups, particularly with hydrogen bond-like interactions, resulted in lowering the potential energy minimum for the molecules. It was also noted that one of the factors capable of destroying co-planarity was steric interference between closely placed functional groups across the phenyl and the benzo-γ-pyrane ring. Studies performed on the radical forms of the flavonoids, however, showed that the unpaired electron is confined only to the benzo-γ-pyrane ring, and not delocalized across the phenyl ring.Key words: flavonoid, flavone, chrysin, ab initio conformational analysis, anti-oxidant, free radical, 5,7-dihydroxy flavone, 7,8-dihydroxyflavone.

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