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C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study
dc.creator | Veljković, Dušan Ž. | |
dc.creator | Medaković, Vesna | |
dc.creator | Andrić, Jelena M. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2018-11-22T00:29:26Z | |
dc.date.available | 2018-11-22T00:29:26Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 1466-8033 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/1868 | |
dc.description.abstract | The C-H/O interactions of nucleic bases with a water molecule were studied by analyzing data in the Cambridge Structural Database (CSD) and by ab initio calculations. The analysis of the C-H/O interactions in the crystal structures from the CSD indicates that nucleic base-water C-H/O interactions do not show preference for linear contacts. The results of the ab initio calculations are in accord with the CSD data and show that the bifurcated C-H/N-H interactions are stronger than linear interactions for all nucleic bases. The bifurcated C-H/N-H interactions are also stronger than the bifurcated C-H/C-H interactions. The strongest interaction is the bifurcated C6-H/N1-H interaction of uracil with an energy of -5.46 kcal mol(-1) calculated at the MP2/cc-pVTZ level. All linear C-H/O interactions, except one with adenine, are stronger than -2.0 kcal mol(-1). The strongest linear interaction is with uracil, -3.59 kcal mol(-1). The calculated electrostatic potential maps for nucleic base molecules can explain the results we obtained for interaction energies. The results show that C-H/O interactions of nucleic bases with a water molecule are substantially stronger than C-H/O interactions of benzene (-1.28 kcal mol(-1)) and pyridine (-1.97 kcal mol(-1)). The investigation of C-H/O interactions of nucleic bases with water could shed light on the intermolecular interactions of DNA or RNA bases with other molecules. | en |
dc.publisher | Royal Soc Chemistry, Cambridge | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.rights | restrictedAccess | |
dc.source | CrystEngComm | |
dc.title | C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Aндрић, Јелена; Медаковић, Весна; Вељковић, Душан; Зарић, Снежана; | |
dc.citation.volume | 16 | |
dc.citation.issue | 43 | |
dc.citation.spage | 10089 | |
dc.citation.epage | 10096 | |
dc.identifier.wos | 000343861900017 | |
dc.identifier.doi | 10.1039/c4ce00595c | |
dc.citation.other | 16(43): 10089-10096 | |
dc.citation.rank | aM21 | |
dc.description.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3684] | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-84907919360 |