FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2020687584> ?p ?o ?g. }

• W2020687584 endingPage "102" @default.
• W2020687584 startingPage "96" @default.
• W2020687584 abstract "The electronic structure of back bonding in CH3−nXn cation and radicals (X = F, Cl and Br; n = 1, 2 or 3) has been studied using the B3LYP approach. The Natural Bond Orbital (NBO) approach presents some limitations, particularly, when there are multi-identical C–X bonds in di- or tri-halogenated cation species, because it does not show back bonding in all C–X bonds simultaneously, especially in cations, although experimental and theoretical methods such as Quantum Theory of Atoms In Molecules (QTAIM) parameters confirm the existence of back bonding for multi-identical C–X bonds in the di- and tri-halogenated species. We will show that NBO is not a proper tool for such systems. Hence, Natural Localized Molecular Orbital (NLMO) procedure is suggested in this paper to remove this trouble, qualitatively. In some radical species, it is found that the carbon atom can establish two or three π back bondings with either halogen atoms in the same configuration, which resembles delocalized electronic structure. Finally, NLMO can detect π back bonding in both cation and radical species." @default.
• W2020687584 created "2016-06-24" @default.
• W2020687584 creator A5045963447 @default.
• W2020687584 creator A5087957316 @default.
• W2020687584 date "2009-05-01" @default.
• W2020687584 modified "2023-10-16" @default.
• W2020687584 title "A localized picture of back bonding in CH3−nXn (X=F, Cl and Br; n=1, 2 or 3) radical and cation systems" @default.
• W2020687584 cites W1965299221 @default.
• W2020687584 cites W1968407330 @default.
• W2020687584 cites W1975897346 @default.
• W2020687584 cites W1983889049 @default.
• W2020687584 cites W1984599229 @default.
• W2020687584 cites W1998618481 @default.
• W2020687584 cites W2002194503 @default.
• W2020687584 cites W2010341872 @default.
• W2020687584 cites W2023271753 @default.
• W2020687584 cites W2027779948 @default.
• W2020687584 cites W2028265243 @default.
• W2020687584 cites W2034945712 @default.
• W2020687584 cites W2036455501 @default.
• W2020687584 cites W2038767330 @default.
• W2020687584 cites W2041701953 @default.
• W2020687584 cites W2049996223 @default.
• W2020687584 cites W2050170853 @default.
• W2020687584 cites W2051469879 @default.
• W2020687584 cites W2054154378 @default.
• W2020687584 cites W2072748704 @default.
• W2020687584 cites W2076462118 @default.
• W2020687584 cites W2082858448 @default.
• W2020687584 cites W2085966856 @default.
• W2020687584 cites W2094556025 @default.
• W2020687584 cites W2125122393 @default.
• W2020687584 cites W2143981217 @default.
• W2020687584 cites W2950306112 @default.
• W2020687584 cites W2953280561 @default.
• W2020687584 doi "https://doi.org/10.1016/j.theochem.2009.01.009" @default.
• W2020687584 hasPublicationYear "2009" @default.
• W2020687584 type Work @default.
• W2020687584 sameAs 2020687584 @default.
• W2020687584 citedByCount "2" @default.
• W2020687584 countsByYear W20206875842014 @default.
• W2020687584 crossrefType "journal-article" @default.
• W2020687584 hasAuthorship W2020687584A5045963447 @default.
• W2020687584 hasAuthorship W2020687584A5087957316 @default.
• W2020687584 hasConcept C112887158 @default.
• W2020687584 hasConcept C115624301 @default.
• W2020687584 hasConcept C124600460 @default.
• W2020687584 hasConcept C130188946 @default.
• W2020687584 hasConcept C139066938 @default.
• W2020687584 hasConcept C145148216 @default.
• W2020687584 hasConcept C147597530 @default.
• W2020687584 hasConcept C149635348 @default.
• W2020687584 hasConcept C152365726 @default.
• W2020687584 hasConcept C155860418 @default.
• W2020687584 hasConcept C178790620 @default.
• W2020687584 hasConcept C185592680 @default.
• W2020687584 hasConcept C196138700 @default.
• W2020687584 hasConcept C23029723 @default.
• W2020687584 hasConcept C2780263894 @default.
• W2020687584 hasConcept C32909587 @default.
• W2020687584 hasConcept C41008148 @default.
• W2020687584 hasConcept C46062151 @default.
• W2020687584 hasConcept C58312451 @default.
• W2020687584 hasConcept C63385615 @default.
• W2020687584 hasConcept C70050531 @default.
• W2020687584 hasConcept C8010536 @default.
• W2020687584 hasConceptScore W2020687584C112887158 @default.
• W2020687584 hasConceptScore W2020687584C115624301 @default.
• W2020687584 hasConceptScore W2020687584C124600460 @default.
• W2020687584 hasConceptScore W2020687584C130188946 @default.
• W2020687584 hasConceptScore W2020687584C139066938 @default.
• W2020687584 hasConceptScore W2020687584C145148216 @default.
• W2020687584 hasConceptScore W2020687584C147597530 @default.
• W2020687584 hasConceptScore W2020687584C149635348 @default.
• W2020687584 hasConceptScore W2020687584C152365726 @default.
• W2020687584 hasConceptScore W2020687584C155860418 @default.
• W2020687584 hasConceptScore W2020687584C178790620 @default.
• W2020687584 hasConceptScore W2020687584C185592680 @default.
• W2020687584 hasConceptScore W2020687584C196138700 @default.
• W2020687584 hasConceptScore W2020687584C23029723 @default.
• W2020687584 hasConceptScore W2020687584C2780263894 @default.
• W2020687584 hasConceptScore W2020687584C32909587 @default.
• W2020687584 hasConceptScore W2020687584C41008148 @default.
• W2020687584 hasConceptScore W2020687584C46062151 @default.
• W2020687584 hasConceptScore W2020687584C58312451 @default.
• W2020687584 hasConceptScore W2020687584C63385615 @default.
• W2020687584 hasConceptScore W2020687584C70050531 @default.
• W2020687584 hasConceptScore W2020687584C8010536 @default.
• W2020687584 hasIssue "1-3" @default.
• W2020687584 hasLocation W20206875841 @default.
• W2020687584 hasOpenAccess W2020687584 @default.
• W2020687584 hasPrimaryLocation W20206875841 @default.
• W2020687584 hasRelatedWork W1803460344 @default.
• W2020687584 hasRelatedWork W1989814230 @default.
• W2020687584 hasRelatedWork W2020687584 @default.
• W2020687584 hasRelatedWork W2092848420 @default.
• W2020687584 hasRelatedWork W2106462593 @default.
• W2020687584 hasRelatedWork W2335311301 @default.

• next