Intermolecular CH_O/N H-bonds in the biologically important
pairs of natural nucleobases: a thorough quantum-chemical study

J 2014

Intermolecular CH_O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study

BROVARETS', Ol'ha, Yevgen YURENKO and Dmytro HOVORUN

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

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

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

Abstract

V originále

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.

Citovat

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. 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.

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   author = {Brovarets', Ol'ha and Yurenko, Yevgen and Hovorun, Dmytro},
   article_location = {Philadelphia},
   article_number = {6},
   doi = {http://dx.doi.org/10.1080/07391102.2013.799439},
   keywords = {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},
   language = {eng},
   issn = {0739-1102},
   journal = {Journal of Biomolecular Structure and Dynamics},
   title = {Intermolecular CH_O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study},
   url = {http://www.tandfonline.com/doi/full/10.1080/07391102.2013.799439},
   volume = {32},
   year = {2014}
}

TY  - JOUR
ID  - 1128389
AU  - Brovarets', Ol'ha - Yurenko, Yevgen - Hovorun, Dmytro
PY  - 2014
TI  - Intermolecular CH_O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study
JF  - Journal of Biomolecular Structure and Dynamics
VL  - 32
IS  - 6
SP  - 993-1022
EP  - 993-1022
PB  - Taylor&Francis Inc
SN  - 07391102
KW  - CH_O/N H-bonds
KW  - nucleobase pairs
KW  - QTAIM and NBO analyses
KW  - Bader ’ s criteria
KW  - two-molecule Koch and Popelier ’ s criteria
KW  - Grunenberg ’ s compliance constants
KW  - geometrical and vibrational analyses
KW  - quantum-chemical methods
UR  - http://www.tandfonline.com/doi/full/10.1080/07391102.2013.799439
L2  - http://www.tandfonline.com/doi/full/10.1080/07391102.2013.799439
N2  - 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.
ER  -

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. \textit{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.

Detailed Information on Publication Record