FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2086951331> ?p ?o ?g. }

• W2086951331 abstract "Abstract DFT/B3LYP (6-311+G**) has been used to study twelve different geometries of 7-hydroxyimidazo[1,2-a]pyridine·(NH 3 ) n clusters with n =1–6. Ion-pair (Zwitterionic) clusters resulting from proton transfer from 7-hydroxyimidazo[1,2-a]pyridine (7HIP) to the (NH 3 ) n cluster have also been investigated. The structure, energetics and relative stabilities of the geometries were compared and analyzed in gaseous phase. The principle of maximum hardness has been tested by calculating chemical hardness and chemical potential to confirm the more stable of different conformers and predict their order of stability. In all cases, the solvent cluster form hydrogen bonds at –O–H or N(2) positions, or at both –O–H and N(2) positions of 7HIP. For n =2–4, ammonia-chain clusters are found, for n =4–6 other topologies appear such as cycle and mixed chain/cycle. The study of neutral forms shows that intermolecular proton transfer from the –O–H group of 7HIP to the (NH 3 ) n occurs for the critical size n c =5 yielding a locally stable zwitterions 7HIP − · ( NH 3 ) 4 NH 4 + . Some structural parameters such as intra- and intermolecular distances and vibrational frequency of –O–H stretching serving as indicators of proton transfer have been investigated. The natural bond orbital analysis (NBO) of the more stable conformers revealed specifically, that for a given number n of ammonia molecules, the stabilization energy E (2) is largest for LP(1)N A →BD*O 15 –H 16 donor–acceptor interaction ( n =2–5), and this value increases with increasing n (22.74 kJ/mol for n =2, 35.38 kJ/mol for n =3, 35.57 kJ/mol for n =4 and 53.54 kJ/mol for n =5), showing that electron density is directly transferred to the –O–H antibonding orbital, which result in weakening and elongating of the –O–H bond and red-shift." @default.
• W2086951331 created "2016-06-24" @default.
• W2086951331 creator A5002076360 @default.
• W2086951331 creator A5015339510 @default.
• W2086951331 creator A5072963265 @default.
• W2086951331 date "2006-01-01" @default.
• W2086951331 modified "2023-09-27" @default.
• W2086951331 title "Cooperativity and ground-state proton transfer in 7-hydroxyimidazo[1,2-a]pyridine·ammonia clusters: DFT study" @default.
• W2086951331 cites W1479845248 @default.
• W2086951331 cites W1577844002 @default.
• W2086951331 cites W1965080913 @default.
• W2086951331 cites W1969530383 @default.
• W2086951331 cites W1970538332 @default.
• W2086951331 cites W1971275758 @default.
• W2086951331 cites W1973133015 @default.
• W2086951331 cites W1973275102 @default.
• W2086951331 cites W1974735665 @default.
• W2086951331 cites W1975708211 @default.
• W2086951331 cites W1978268827 @default.
• W2086951331 cites W1987520332 @default.
• W2086951331 cites W1988881954 @default.
• W2086951331 cites W1993383767 @default.
• W2086951331 cites W2001349225 @default.
• W2086951331 cites W2005877813 @default.
• W2086951331 cites W2012915414 @default.
• W2086951331 cites W2015078081 @default.
• W2086951331 cites W2016770603 @default.
• W2086951331 cites W2018413951 @default.
• W2086951331 cites W2023271753 @default.
• W2086951331 cites W2038767330 @default.
• W2086951331 cites W2042204038 @default.
• W2086951331 cites W2043933684 @default.
• W2086951331 cites W2046206063 @default.
• W2086951331 cites W2048017598 @default.
• W2086951331 cites W2048311217 @default.
• W2086951331 cites W2055322098 @default.
• W2086951331 cites W2059745704 @default.
• W2086951331 cites W2065396483 @default.
• W2086951331 cites W2066317804 @default.
• W2086951331 cites W2082860067 @default.
• W2086951331 cites W2090470824 @default.
• W2086951331 cites W2106805260 @default.
• W2086951331 cites W2108741602 @default.
• W2086951331 cites W2109631438 @default.
• W2086951331 cites W2148941593 @default.
• W2086951331 cites W2320447094 @default.
• W2086951331 cites W2756835929 @default.
• W2086951331 cites W599885074 @default.
• W2086951331 doi "https://doi.org/10.1016/j.theochem.2005.10.013" @default.
• W2086951331 hasPublicationYear "2006" @default.
• W2086951331 type Work @default.
• W2086951331 sameAs 2086951331 @default.
• W2086951331 citedByCount "7" @default.
• W2086951331 countsByYear W20869513312015 @default.
• W2086951331 crossrefType "journal-article" @default.
• W2086951331 hasAuthorship W2086951331A5002076360 @default.
• W2086951331 hasAuthorship W2086951331A5015339510 @default.
• W2086951331 hasAuthorship W2086951331A5072963265 @default.
• W2086951331 hasConcept C112887158 @default.
• W2086951331 hasConcept C121332964 @default.
• W2086951331 hasConcept C130188946 @default.
• W2086951331 hasConcept C145148216 @default.
• W2086951331 hasConcept C147597530 @default.
• W2086951331 hasConcept C152365726 @default.
• W2086951331 hasConcept C155647269 @default.
• W2086951331 hasConcept C164866538 @default.
• W2086951331 hasConcept C166014724 @default.
• W2086951331 hasConcept C166950319 @default.
• W2086951331 hasConcept C178790620 @default.
• W2086951331 hasConcept C185592680 @default.
• W2086951331 hasConcept C18705241 @default.
• W2086951331 hasConcept C199360897 @default.
• W2086951331 hasConcept C2779485729 @default.
• W2086951331 hasConcept C30095370 @default.
• W2086951331 hasConcept C32909587 @default.
• W2086951331 hasConcept C41008148 @default.
• W2086951331 hasConcept C53323650 @default.
• W2086951331 hasConcept C54516573 @default.
• W2086951331 hasConcept C55493867 @default.
• W2086951331 hasConcept C62520636 @default.
• W2086951331 hasConcept C8010536 @default.
• W2086951331 hasConceptScore W2086951331C112887158 @default.
• W2086951331 hasConceptScore W2086951331C121332964 @default.
• W2086951331 hasConceptScore W2086951331C130188946 @default.
• W2086951331 hasConceptScore W2086951331C145148216 @default.
• W2086951331 hasConceptScore W2086951331C147597530 @default.
• W2086951331 hasConceptScore W2086951331C152365726 @default.
• W2086951331 hasConceptScore W2086951331C155647269 @default.
• W2086951331 hasConceptScore W2086951331C164866538 @default.
• W2086951331 hasConceptScore W2086951331C166014724 @default.
• W2086951331 hasConceptScore W2086951331C166950319 @default.
• W2086951331 hasConceptScore W2086951331C178790620 @default.
• W2086951331 hasConceptScore W2086951331C185592680 @default.
• W2086951331 hasConceptScore W2086951331C18705241 @default.
• W2086951331 hasConceptScore W2086951331C199360897 @default.
• W2086951331 hasConceptScore W2086951331C2779485729 @default.
• W2086951331 hasConceptScore W2086951331C30095370 @default.
• W2086951331 hasConceptScore W2086951331C32909587 @default.
• W2086951331 hasConceptScore W2086951331C41008148 @default.
• W2086951331 hasConceptScore W2086951331C53323650 @default.

• next