FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004654076> ?p ?o ?g. }

• W2004654076 abstract "Abstract The intramolecular proton transfer in cationized thione form and thiol form of 6-thioguanine substituted derivatives with M = Li+, Na+ and K+ has been studied with the level of B3LYP/6-31+G (d) density functional theory. Which can help us to further explore the pharmacological properties of 6-thioguanine. Vibrational analysis has been performed on these two configurations to obtain the vibrational frequencies, by means of which the entropy of the proton transfer of 6-thioguanine has been evaluated. It is found that the coordination of the alkali metal ions to the nitrogen of 6-thioguanine stabilized the thione form. For all cases the intramolecular proton transfer occurs readily with small energy barriers. The necessary energy barriers of the intramolecular proton transfer are within 105.938–173.141 kJ/mol. The energy barriers become higher when 6-thioguanine complexes with the alkali metal cations than that without the alkali metal cations. For the alkali metal cations Li+, Na+ and K+ systems, the thione form becomes very stable. The intramolecular proton transfer reaction takes more easily according to the order: Li+, Na+, K+." @default.
• W2004654076 created "2016-06-24" @default.
• W2004654076 creator A5008325964 @default.
• W2004654076 creator A5008642089 @default.
• W2004654076 creator A5022900020 @default.
• W2004654076 creator A5042276926 @default.
• W2004654076 creator A5057442385 @default.
• W2004654076 date "2012-12-01" @default.
• W2004654076 modified "2023-09-26" @default.
• W2004654076 title "A density functional theory study on the intramolecular proton transfer in 6-thioguanine and alkali metal cations substituted derivatives (M-TG, M=Li+, Na+, K+)" @default.
• W2004654076 cites W1527598109 @default.
• W2004654076 cites W1535869422 @default.
• W2004654076 cites W1543187317 @default.
• W2004654076 cites W1550339162 @default.
• W2004654076 cites W1603188721 @default.
• W2004654076 cites W1963968192 @default.
• W2004654076 cites W1972295548 @default.
• W2004654076 cites W2004522000 @default.
• W2004654076 cites W2020908424 @default.
• W2004654076 cites W2023271753 @default.
• W2004654076 cites W2028547310 @default.
• W2004654076 cites W2030299964 @default.
• W2004654076 cites W2036196826 @default.
• W2004654076 cites W2039361194 @default.
• W2004654076 cites W2047885726 @default.
• W2004654076 cites W2054079276 @default.
• W2004654076 cites W2067258284 @default.
• W2004654076 cites W2084932805 @default.
• W2004654076 cites W2085888047 @default.
• W2004654076 cites W2086957099 @default.
• W2004654076 cites W2152716247 @default.
• W2004654076 cites W2159139672 @default.
• W2004654076 cites W2329443889 @default.
• W2004654076 cites W2353268633 @default.
• W2004654076 cites W2370993027 @default.
• W2004654076 cites W2409319732 @default.
• W2004654076 cites W3029703196 @default.
• W2004654076 cites W3030397198 @default.
• W2004654076 doi "https://doi.org/10.1016/j.comptc.2012.09.028" @default.
• W2004654076 hasPublicationYear "2012" @default.
• W2004654076 type Work @default.
• W2004654076 sameAs 2004654076 @default.
• W2004654076 citedByCount "1" @default.
• W2004654076 countsByYear W20046540762019 @default.
• W2004654076 crossrefType "journal-article" @default.
• W2004654076 hasAuthorship W2004654076A5008325964 @default.
• W2004654076 hasAuthorship W2004654076A5008642089 @default.
• W2004654076 hasAuthorship W2004654076A5022900020 @default.
• W2004654076 hasAuthorship W2004654076A5042276926 @default.
• W2004654076 hasAuthorship W2004654076A5057442385 @default.
• W2004654076 hasConcept C121332964 @default.
• W2004654076 hasConcept C147597530 @default.
• W2004654076 hasConcept C147789679 @default.
• W2004654076 hasConcept C152365726 @default.
• W2004654076 hasConcept C178790620 @default.
• W2004654076 hasConcept C179104552 @default.
• W2004654076 hasConcept C185592680 @default.
• W2004654076 hasConcept C198091228 @default.
• W2004654076 hasConcept C544153396 @default.
• W2004654076 hasConcept C54516573 @default.
• W2004654076 hasConcept C62520636 @default.
• W2004654076 hasConcept C71240020 @default.
• W2004654076 hasConcept C75079739 @default.
• W2004654076 hasConceptScore W2004654076C121332964 @default.
• W2004654076 hasConceptScore W2004654076C147597530 @default.
• W2004654076 hasConceptScore W2004654076C147789679 @default.
• W2004654076 hasConceptScore W2004654076C152365726 @default.
• W2004654076 hasConceptScore W2004654076C178790620 @default.
• W2004654076 hasConceptScore W2004654076C179104552 @default.
• W2004654076 hasConceptScore W2004654076C185592680 @default.
• W2004654076 hasConceptScore W2004654076C198091228 @default.
• W2004654076 hasConceptScore W2004654076C544153396 @default.
• W2004654076 hasConceptScore W2004654076C54516573 @default.
• W2004654076 hasConceptScore W2004654076C62520636 @default.
• W2004654076 hasConceptScore W2004654076C71240020 @default.
• W2004654076 hasConceptScore W2004654076C75079739 @default.
• W2004654076 hasLocation W20046540761 @default.
• W2004654076 hasOpenAccess W2004654076 @default.
• W2004654076 hasPrimaryLocation W20046540761 @default.
• W2004654076 hasRelatedWork W1927102719 @default.
• W2004654076 hasRelatedWork W1967482965 @default.
• W2004654076 hasRelatedWork W1995602417 @default.
• W2004654076 hasRelatedWork W1998629091 @default.
• W2004654076 hasRelatedWork W2005417514 @default.
• W2004654076 hasRelatedWork W2010656473 @default.
• W2004654076 hasRelatedWork W2011237565 @default.
• W2004654076 hasRelatedWork W2011472237 @default.
• W2004654076 hasRelatedWork W2029453843 @default.
• W2004654076 hasRelatedWork W2045756259 @default.
• W2004654076 hasRelatedWork W2050787632 @default.
• W2004654076 hasRelatedWork W2052162937 @default.
• W2004654076 hasRelatedWork W2069460311 @default.
• W2004654076 hasRelatedWork W2277706715 @default.
• W2004654076 hasRelatedWork W2322924255 @default.
• W2004654076 hasRelatedWork W245573663 @default.
• W2004654076 hasRelatedWork W2468576897 @default.
• W2004654076 hasRelatedWork W2755649999 @default.
• W2004654076 hasRelatedWork W2804783562 @default.
• W2004654076 hasRelatedWork W2912030992 @default.
• W2004654076 isParatext "false" @default.

• next