Publication details
Intermolecular CH_O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study
| Authors | |
|---|---|
| Year of publication | 2014 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Biomolecular Structure and Dynamics |
| MU Faculty or unit | |
| Citation | |
| Web | http://www.tandfonline.com/doi/full/10.1080/07391102.2013.799439 |
| Doi | http://dx.doi.org/10.1080/07391102.2013.799439 |
| Field | Physical chemistry and theoretical chemistry |
| 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 |
| Description | 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. |