FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2016032402> ?p ?o ?g. }

• W2016032402 endingPage "577" @default.
• W2016032402 startingPage "571" @default.
• W2016032402 abstract "Abstract The conventional resonance model describes carbonyls, imines, and thiocarbonyls, as well as their protonated analogues, by a superposition of two valence bond structures. Ab initio Breathing‐Orbital Valence Bond computations on formaldehyde, formimine, and thioformaldehyde as well as their protonated forms are performed to directly quantify the weights of their valence bond structures. Following a gas phase study that showed that protonation significantly increases the weight of the carbenic form relative to the π polar‐covalent bonded form (Braida, et al., Org Lett, 2008, 10, 1951), the present work estimates the influence of a polar protic solvent, modelized by water. Solvation effects are modeled explicitly by performing VB calculations on supersystems made of the organic substrate surrounded by four water molecules. It is shown that protonation significantly increases the polarity of the CX π bond in all three cases (X = O, NH, S) in solvated phase, in line with the known acceleration of nucleophilic additions on these compounds by acidic catalysis. Moreover, solvation significantly enhances the polarity of the CX π bond in the protonated forms of formaldehyde and thioformaldehyde, but has practically no effect on the CX π bond of protonated formimine. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010" @default.
• W2016032402 created "2016-06-24" @default.
• W2016032402 creator A5025010260 @default.
• W2016032402 creator A5082119966 @default.
• W2016032402 date "2009-06-15" @default.
• W2016032402 modified "2023-10-17" @default.
• W2016032402 title "Explicit solvation effects on the conventional resonance model for protonated imine, carbonyl, and thiocarbonyl compounds" @default.
• W2016032402 cites W1963737263 @default.
• W2016032402 cites W1977216864 @default.
• W2016032402 cites W1985747340 @default.
• W2016032402 cites W1990864154 @default.
• W2016032402 cites W2000992486 @default.
• W2016032402 cites W2001568684 @default.
• W2016032402 cites W2012498960 @default.
• W2016032402 cites W2028281685 @default.
• W2016032402 cites W2034988040 @default.
• W2016032402 cites W2039559098 @default.
• W2016032402 cites W2053696949 @default.
• W2016032402 cites W2067433618 @default.
• W2016032402 cites W2069840596 @default.
• W2016032402 cites W2077541768 @default.
• W2016032402 cites W2087900520 @default.
• W2016032402 cites W2095474273 @default.
• W2016032402 cites W2100104156 @default.
• W2016032402 cites W2150650318 @default.
• W2016032402 cites W2322762190 @default.
• W2016032402 cites W4248109699 @default.
• W2016032402 cites W654702463 @default.
• W2016032402 cites W962893029 @default.
• W2016032402 doi "https://doi.org/10.1002/qua.22095" @default.
• W2016032402 hasPublicationYear "2009" @default.
• W2016032402 type Work @default.
• W2016032402 sameAs 2016032402 @default.
• W2016032402 citedByCount "6" @default.
• W2016032402 countsByYear W20160324022013 @default.
• W2016032402 countsByYear W20160324022014 @default.
• W2016032402 countsByYear W20160324022016 @default.
• W2016032402 countsByYear W20160324022017 @default.
• W2016032402 countsByYear W20160324022020 @default.
• W2016032402 crossrefType "journal-article" @default.
• W2016032402 hasAuthorship W2016032402A5025010260 @default.
• W2016032402 hasAuthorship W2016032402A5082119966 @default.
• W2016032402 hasBestOaLocation W20160324022 @default.
• W2016032402 hasConcept C130188946 @default.
• W2016032402 hasConcept C132439834 @default.
• W2016032402 hasConcept C139358910 @default.
• W2016032402 hasConcept C145148216 @default.
• W2016032402 hasConcept C147597530 @default.
• W2016032402 hasConcept C148093993 @default.
• W2016032402 hasConcept C152365726 @default.
• W2016032402 hasConcept C161790260 @default.
• W2016032402 hasConcept C168900304 @default.
• W2016032402 hasConcept C178429038 @default.
• W2016032402 hasConcept C178790620 @default.
• W2016032402 hasConcept C178907741 @default.
• W2016032402 hasConcept C185592680 @default.
• W2016032402 hasConcept C2776573223 @default.
• W2016032402 hasConcept C2780471494 @default.
• W2016032402 hasConcept C2781442258 @default.
• W2016032402 hasConcept C30095370 @default.
• W2016032402 hasConcept C32909587 @default.
• W2016032402 hasConcept C75473681 @default.
• W2016032402 hasConceptScore W2016032402C130188946 @default.
• W2016032402 hasConceptScore W2016032402C132439834 @default.
• W2016032402 hasConceptScore W2016032402C139358910 @default.
• W2016032402 hasConceptScore W2016032402C145148216 @default.
• W2016032402 hasConceptScore W2016032402C147597530 @default.
• W2016032402 hasConceptScore W2016032402C148093993 @default.
• W2016032402 hasConceptScore W2016032402C152365726 @default.
• W2016032402 hasConceptScore W2016032402C161790260 @default.
• W2016032402 hasConceptScore W2016032402C168900304 @default.
• W2016032402 hasConceptScore W2016032402C178429038 @default.
• W2016032402 hasConceptScore W2016032402C178790620 @default.
• W2016032402 hasConceptScore W2016032402C178907741 @default.
• W2016032402 hasConceptScore W2016032402C185592680 @default.
• W2016032402 hasConceptScore W2016032402C2776573223 @default.
• W2016032402 hasConceptScore W2016032402C2780471494 @default.
• W2016032402 hasConceptScore W2016032402C2781442258 @default.
• W2016032402 hasConceptScore W2016032402C30095370 @default.
• W2016032402 hasConceptScore W2016032402C32909587 @default.
• W2016032402 hasConceptScore W2016032402C75473681 @default.
• W2016032402 hasIssue "3" @default.
• W2016032402 hasLocation W20160324021 @default.
• W2016032402 hasLocation W20160324022 @default.
• W2016032402 hasLocation W20160324023 @default.
• W2016032402 hasLocation W20160324024 @default.
• W2016032402 hasLocation W20160324025 @default.
• W2016032402 hasOpenAccess W2016032402 @default.
• W2016032402 hasPrimaryLocation W20160324021 @default.
• W2016032402 hasRelatedWork W137953967 @default.
• W2016032402 hasRelatedWork W1832589652 @default.
• W2016032402 hasRelatedWork W1975111591 @default.
• W2016032402 hasRelatedWork W1991213980 @default.
• W2016032402 hasRelatedWork W1994264384 @default.
• W2016032402 hasRelatedWork W2002068726 @default.
• W2016032402 hasRelatedWork W2070036988 @default.
• W2016032402 hasRelatedWork W2077891259 @default.
• W2016032402 hasRelatedWork W4283327976 @default.

• next