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@article{1128389,
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 a 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, roč.~32, č.~6, s.~993-1022. ISSN~0739-1102. Dostupné z: https://dx.doi.org/10.1080/07391102.2013.799439.
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