Thermochemistry of Uracil, Thymine, Cytosine, and Adenine.
J Phys Chem A
; 123(18): 4057-4067, 2019 May 09.
Article
in En
| MEDLINE
| ID: mdl-30977653
ABSTRACT
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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Temperature
/
Thymine
/
Uracil
/
Adenine
/
Cytosine
Language:
En
Journal:
J Phys Chem A
Journal subject:
QUIMICA
Year:
2019
Document type:
Article
Affiliation country:
Hungary