Dimers of and tautomerism between 2-pyrimidinethiol and 2(1H)-pyrimidinethione: A Density Functional Theory (DFT) study

Journal of Physical Chemistry A

Volumn 110, Issue 25, 2006, Pages 7904-7912

  Freeman, Fillmore ^a   Po, Henry N ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b CALIFORNIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

2(1H)-PYRIMIDINETHIONE; 2-PYRIMIDINETHIOL; TAUTOMERIZATION PROCESS; TRANSITION STATE STRUCTURES;

ELECTRON ENERGY LEVELS; HYDRATES; HYDROGEN BONDS; MONOMERS; PROBABILITY DENSITY FUNCTION;

DIMERS;

2 PYRIMIDINETHIOL; 2-PYRIMIDINETHIOL; 3,4 DIHYDRO 2(1H) PYRIMIDINETHIONE; 3,4-DIHYDRO-2(1H)-PYRIMIDINETHIONE; PYRIMIDINE DERIVATIVE; THIOKETONE; THIOL DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; HYDROGEN BOND; QUANTUM THEORY; STEREOISOMERISM;

DIMERIZATION; HYDROGEN BONDING; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PYRIMIDINES; QUANTUM THEORY; STEREOISOMERISM; SULFHYDRYL COMPOUNDS; THIONES;

EID: 33746437464     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp058312h     Document Type: Article

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