Correlation effects on barriers to proton transfer in intramolecular hydrogen bonds. The enol tautomer of malondialdehyde studied by ab initio SCF-CI calculations

1976 ◽  
Vol 98 (22) ◽  
pp. 6851-6854 ◽  
Author(s):  
G. Karlstrom ◽  
B. Jonsson ◽  
B. Roos ◽  
H. Wennerstrom
Keyword(s):  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Ab Initio ◽  
Correlation Effects ◽  
Intramolecular Hydrogen Bonds ◽  
Enol Tautomer ◽  
Intramolecular Hydrogen ◽  
Ci Calculations

Effect of amino group on the excited-state intramolecular proton transfer (ESIPT) mechanisms of 2-(2′-hydroxyphenyl)benzoxazole and its amino derivatives

RSC Advances ◽  
2016 ◽  
Vol 6 (6) ◽  
pp. 5134-5140 ◽  
Author(s):  
Chaozheng Li ◽  
Yonggang Yang ◽  
Chi Ma ◽  
Yufang Liu
Keyword(s):  
Excited State ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Amino Group ◽  
Electronic Density ◽  
Intramolecular Hydrogen Bonds ◽  
Amino Derivatives ◽  
Intramolecular Hydrogen

The electronic density redistributes and it migrates in opposite directions for HBO when compared to those of 5A-HBO and 6A-HBO. The amino group in the HBO framework can change the behavior of the intramolecular hydrogen bonds.

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