FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2041521129> ?p ?o ?g. }

• W2041521129 endingPage "2041" @default.
• W2041521129 startingPage "2035" @default.
• W2041521129 abstract "In this work we investigate the nature of the Cl···N interactions in complexes formed between substituted ammonium [NHn(X3-n) (with n = 0, 1, 2, 3 and X = −CH3, −F] as Lewis bases and F−Cl molecule as Lewis acid. They have been chosen as a study case due to the wide range of variation of their binding energies, BEs. Møller-Plesset [MP2/6-311++G(2d,2p)] calculations show that the BEs for this set of complexes lie in the range from 1.27 kcal/mol (in F−Cl···NF3) to 27.62 kcal/mol [in F−Cl···N(CH3)3]. The intermolecular distribution of the electronic charge density and their L(r) = −¼∇2ρ(r) function have been investigated within the framework of the atoms in molecules (AIM) theory. The intermolecular interaction energy decomposition has also been analyzed using the reduced variational space (RVS) method. The topological analysis of the L(r) function reveals that the local topological properties measured at the (3,+1) critical point [in L(r) topology] are good descriptors of the strength of the halogen bonding interactions. The results obtained from energy decomposition analysis indicate that electrostatic interactions play a key role in these halogen bonding interactions. These results allow us to establish that, when the halogen atom is bonded to a group with high electron-withdrawing capacity, the electrostatic interaction between the electron cloud of the Lewis base and the halogen atom unprotected nucleus of the Lewis acid produces the formation and determines the geometry of the halogen bonded complexes. In addition, a good linear relationship has been established between: the natural logarithm of the BEs and the electrostatic interaction energy between electron charge distribution of N atom and nucleus of Cl atom, denoted as V e-n(N,Cl) within the AIM theory." @default.
• W2041521129 created "2016-06-24" @default.
• W2041521129 creator A5030518939 @default.
• W2041521129 creator A5056119529 @default.
• W2041521129 creator A5090293824 @default.
• W2041521129 date "2012-10-18" @default.
• W2041521129 modified "2023-10-17" @default.
• W2041521129 title "Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis" @default.
• W2041521129 cites W1963483960 @default.
• W2041521129 cites W1964004579 @default.
• W2041521129 cites W1971118408 @default.
• W2041521129 cites W1991529615 @default.
• W2041521129 cites W1998847704 @default.
• W2041521129 cites W2006465483 @default.
• W2041521129 cites W2006617861 @default.
• W2041521129 cites W2014699194 @default.
• W2041521129 cites W2019046641 @default.
• W2041521129 cites W2020357252 @default.
• W2041521129 cites W2027594000 @default.
• W2041521129 cites W2030841140 @default.
• W2041521129 cites W2035573839 @default.
• W2041521129 cites W2037930032 @default.
• W2041521129 cites W2046853706 @default.
• W2041521129 cites W2047364144 @default.
• W2041521129 cites W2050890227 @default.
• W2041521129 cites W2057242905 @default.
• W2041521129 cites W2060613384 @default.
• W2041521129 cites W2064608183 @default.
• W2041521129 cites W2068875787 @default.
• W2041521129 cites W2077874880 @default.
• W2041521129 cites W2089962804 @default.
• W2041521129 cites W2092114575 @default.
• W2041521129 cites W2092372406 @default.
• W2041521129 cites W2124994599 @default.
• W2041521129 cites W2130918438 @default.
• W2041521129 cites W2148941593 @default.
• W2041521129 cites W2166344128 @default.
• W2041521129 cites W2483548563 @default.
• W2041521129 doi "https://doi.org/10.1007/s00894-012-1624-8" @default.
• W2041521129 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23076553" @default.
• W2041521129 hasPublicationYear "2012" @default.
• W2041521129 type Work @default.
• W2041521129 sameAs 2041521129 @default.
• W2041521129 citedByCount "68" @default.
• W2041521129 countsByYear W20415211292013 @default.
• W2041521129 countsByYear W20415211292014 @default.
• W2041521129 countsByYear W20415211292015 @default.
• W2041521129 countsByYear W20415211292016 @default.
• W2041521129 countsByYear W20415211292017 @default.
• W2041521129 countsByYear W20415211292018 @default.
• W2041521129 countsByYear W20415211292019 @default.
• W2041521129 countsByYear W20415211292020 @default.
• W2041521129 countsByYear W20415211292021 @default.
• W2041521129 countsByYear W20415211292022 @default.
• W2041521129 countsByYear W20415211292023 @default.
• W2041521129 crossrefType "journal-article" @default.
• W2041521129 hasAuthorship W2041521129A5030518939 @default.
• W2041521129 hasAuthorship W2041521129A5056119529 @default.
• W2041521129 hasAuthorship W2041521129A5090293824 @default.
• W2041521129 hasBestOaLocation W20415211292 @default.
• W2041521129 hasConcept C112887158 @default.
• W2041521129 hasConcept C114614502 @default.
• W2041521129 hasConcept C121332964 @default.
• W2041521129 hasConcept C125485243 @default.
• W2041521129 hasConcept C130188946 @default.
• W2041521129 hasConcept C147120987 @default.
• W2041521129 hasConcept C147597530 @default.
• W2041521129 hasConcept C149635348 @default.
• W2041521129 hasConcept C150708132 @default.
• W2041521129 hasConcept C152365726 @default.
• W2041521129 hasConcept C161790260 @default.
• W2041521129 hasConcept C163638829 @default.
• W2041521129 hasConcept C166950319 @default.
• W2041521129 hasConcept C178790620 @default.
• W2041521129 hasConcept C184720557 @default.
• W2041521129 hasConcept C184779094 @default.
• W2041521129 hasConcept C185592680 @default.
• W2041521129 hasConcept C23029723 @default.
• W2041521129 hasConcept C2780263894 @default.
• W2041521129 hasConcept C32909587 @default.
• W2041521129 hasConcept C33923547 @default.
• W2041521129 hasConcept C41008148 @default.
• W2041521129 hasConcept C46062151 @default.
• W2041521129 hasConcept C58312451 @default.
• W2041521129 hasConcept C62520636 @default.
• W2041521129 hasConcept C63385615 @default.
• W2041521129 hasConcept C8010536 @default.
• W2041521129 hasConcept C93282013 @default.
• W2041521129 hasConceptScore W2041521129C112887158 @default.
• W2041521129 hasConceptScore W2041521129C114614502 @default.
• W2041521129 hasConceptScore W2041521129C121332964 @default.
• W2041521129 hasConceptScore W2041521129C125485243 @default.
• W2041521129 hasConceptScore W2041521129C130188946 @default.
• W2041521129 hasConceptScore W2041521129C147120987 @default.
• W2041521129 hasConceptScore W2041521129C147597530 @default.
• W2041521129 hasConceptScore W2041521129C149635348 @default.
• W2041521129 hasConceptScore W2041521129C150708132 @default.
• W2041521129 hasConceptScore W2041521129C152365726 @default.

• next