Enol-to-keto tautomerism of peptide groups

Journal of Physical Chemistry B

Volumn 110, Issue 9, 2006, Pages 4443-4450

  Kamiya, Katsumasa ^a   Boero, Mauro ^a   Shiraishi, Kenji ^a   Oshiyama, Atsushi ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ISOMERIZATION; ISOMERS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

C-N PEPTIDE BOND; CIS CONFIGURATION; PEPTIDE GROUP; TRANSITION STATE;

AMINO ACIDS;

EID: 33645783697     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp056250p     Document Type: Article

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57. We consider the simplest model consisting of a N-C-O linear configuration: The 2p atomic orbitals orthogonal to the atomic array are used as a basis set, and all the Coulomb integrals are set to match their related atomic levels. The resonance integral between the N and C π orbitals is treated as a variable, whereas the resonance integral between the C and O π orbitals is assumed to be constant: the C-O distance does not vary with the keto cis-to-trans isomerization, as stated in the text.