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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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