BROVARETS', Ol'ha, Yevgen YURENKO and Dmytro HOVORUN. Intermolecular CH_O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study. Online. Journal of Biomolecular Structure and Dynamics. Philadelphia: Taylor&Francis Inc, 2014, vol. 32, No 6, p. 993-1022. ISSN 0739-1102. Available from: https://dx.doi.org/10.1080/07391102.2013.799439. [citováno 2024-04-23]
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Basic information
Original name Intermolecular CH_O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study
Authors BROVARETS', Ol'ha (804 Ukraine), Yevgen YURENKO (804 Ukraine, guarantor, belonging to the institution) and Dmytro HOVORUN (804 Ukraine)
Edition Journal of Biomolecular Structure and Dynamics, Philadelphia, Taylor&Francis Inc, 2014, 0739-1102.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10403 Physical chemistry
Country of publisher United Kingdom of Great Britain and Northern Ireland
Confidentiality degree is not subject to a state or trade secret
WWW URL
Impact factor Impact factor: 2.919
RIV identification code RIV/00216224:14740/14:00074805
Organization unit Central European Institute of Technology
Doi http://dx.doi.org/10.1080/07391102.2013.799439
UT WoS 000331524500011
Keywords in English CH_O/N H-bonds; nucleobase pairs; QTAIM and NBO analyses; Bader ’ s criteria; two-molecule Koch and Popelier ’ s criteria; Grunenberg ’ s compliance constants; geometrical and vibrational analyses; quantum-chemical methods
Tags kontrola MP, rivok
Tags International impact, Reviewed
Changed by Changed by: Martina Prášilová, učo 342282. Changed: 10/3/2015 18:23.
Abstract
This study aims to cast light on the physico-chemical nature and energetic of the non-conventional CH...O/N H-bonds in the biologically important natural nucleobase pairs using a comprehensive quantum-chemical approach. As a whole, the 36 biologically important pairs, involving canonical and rare tautomers of nucleobases, were studied by means of all available up-to-date state-of-the-art quantum-chemical techniques along with quantum theory “Atoms in molecules” (QTAIM), Natural Bond Orbital (NBO) analysis, Grunenberg’s compliance constants theory, geometrical and vibrational analyses to identify the CH...O/N interactions, reveal their physico-chemical nature and estimate their strengths as well as contribution to the overall base-pairs stability.
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