Microsolvation of uracil and its conjugate bases: A DFT study of the role of solvation on acidity

Journal of Physical Chemistry A

Volumn 115, Issue 22, 2011, Pages 5674-5683

  Bachrach, Steven M ^a   Dzierlenga, Michael W ^a  

^a TRINITY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDED WATER; CHARGED ATOMS; CONJUGATE BASIS; DEPROTONATION ENERGIES; DFT STUDY; ENERGY DIFFERENCES; GASPHASE; MICROSOLVATION; MULTIPLE CONFIGURATIONS; WATER MOLECULE; WATER STRUCTURE;

SOLVENT; URACIL; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

MOLECULAR STRUCTURE; QUANTUM THEORY; SOLVENTS; URACIL; WATER;

EID: 79958097054     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp202548h     Document Type: Article

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