Open AccessThermochemistry of Uracil, Thymine, Cytosine, and Adenine
Author(s) -
Ádám Ganyecz,
Mihály Kállay,
József Csontos
Publication year - 2019
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/acs.jpca.9b02061
Subject(s) - thymine , thermochemistry , uracil , cytosine , chemistry , solvation , anharmonicity , sublimation (psychology) , standard enthalpy of formation , tautomer , guanine , implicit solvation , enthalpy of sublimation , computational chemistry , thermodynamics , molecule , physics , stereochemistry , organic chemistry , quantum mechanics , dna , psychology , nucleotide , biochemistry , psychotherapist , gene
The goal of this study is to give reliable and accurate thermochemical data for uracil, thymine, cytosine, and adenine. The gas-phase heats of formation of these compounds were determined with the diet-HEAT-F12 protocol, which uses explicitly correlated coupled-cluster calculations along with anharmonic vibrational, scalar relativistic, and diagonal Born-Oppenheimer corrections. The thermochemically relevant tautomers of cytosine were also investigated. To derive heats of formation in the gas and solid phases as well as sublimation enthalpies, the thermochemical network approach was utilized, i.e., the available literature data were collected, reviewed, and combined with our theoretical calculations. Solvation free energies were also determined with various methods and compared to experimental data.
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