Thermochemistry of Uracil, Thymine, Cytosine, and Adenine

Ádám Ganyecz, M. Kállay, József Csontos

Research output: Article

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.

Original languageEnglish
Pages (from-to)4057-4067
Number of pages11
JournalJournal of Physical Chemistry A
Volume123
Issue number18
DOIs
Publication statusPublished - máj. 9 2019

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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