Lone-pair–pi interactions: analysis of the physical origin and biolological implications

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F16%3A00087988" target="_blank" >RIV/00216224:14310/16:00087988 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/C6CP01524G" target="_blank" >http://dx.doi.org/10.1039/C6CP01524G</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C6CP01524G" target="_blank" >10.1039/C6CP01524G</a>

Result language
angličtina
Original language name
Lone-pair–pi interactions: analysis of the physical origin and biolological implications
Original language description
Lone-pair-pi (lp-pi) interactions have been suggested to stabilize DNA and protein structures, and to participate in the formation of DNA-protein complexes. To elucidate their physical origin, we have carried out a theoretical multi-approach analysis of two biologically relevant model systems, the water-indole and water-uracil complexes, which we compared with the structurally similar chloride-tetracyanobenzene (TCB) complex previously shown to contain a strong charge-transfer (CT) binding component. We demonstrate that the CT component in lp-pi interactions between water and indole/uracil is significantly smaller than that stabilizing the Cl-TCB reference system. The strong lp(Cl-)-pi(TCB)* orbital interaction is characterized by a small energy gap and an efficient lp-pi* overlap. In contrast, in lp-pi interactions between water and indole or uracil, the corresponding energy gap is larger and the overlap less efficient.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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