Hydrogen-bonding between cytosine and water: Computational evidence for a ring-opened complex

Autor:	Stacey D. Wetmore, Ken C. Hunter
Rok vydání:	2006
Předmět:	Work (thermodynamics) Basis (linear algebra) Chemistry Hydrogen bond General Physics and Astronomy Ring (chemistry) Plateau (mathematics) chemistry.chemical_compound Computational chemistry Chemical physics Point (geometry) Physical and Theoretical Chemistry Basis set Cytosine
Zdroj:	Chemical Physics Letters. 422:500-506
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2006.02.092
Popis:	Hydrogen-bonded complexes between water and cytosine are investigated. Particular emphasis is placed on a (O2–N3) complex involving two cytosine acceptors since previous work described difficulties characterizing this potential minimum. B3LYP calculations reveal that a ring-closed O2–N3 minimum exists within a shallow energy well when small (double-zeta) basis sets (without diffuse functions) are implemented. The depth of this well decreases to the point where only a plateau region is observed as the basis set is expanded to include diffuse functions. If well-balanced triple-zeta basis sets are implemented, then the O2–N3 complex can be fully optimized to a ring-opened structure with water coordinated to O2. This latter finding provides computational support for a ring-opened complex between water and 1-methylcytosine, which has been suggested based on experimental observations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6d27872efcb603ac475ee034f6d011ee https://doi.org/10.1016/j.cplett.2006.02.092 Zobrazit plný text záznamu Full Text from ScienceDirect