Matches in SemOpenAlex for { <https://semopenalex.org/work/W2092316102> ?p ?o ?g. }
- W2092316102 endingPage "14748" @default.
- W2092316102 startingPage "14741" @default.
- W2092316102 abstract "The present investigation on some ternary M+−benzene−X− aggregates follows previous studies concerning the binary, M+−benzene (M = Li, Na, K, Rb, Cs) and X−−benzene (X = F, Cl, Br, I), systems. A semimepirical model describing the intermolecular potential energy, formulated as a combination of few leading effective components, is here extended and applied to investigate more complex systems. The balancing of size repulsion with induction and dispersion attraction is described as a combination of ion−bond interactions and an electrostatic component, rationalized on the basis of the benzene quadrupole moment, is also included. For M+−benzene−X− aggregates, the simultaneous presence of a cation and an anion close to the π system originates a strong Coulombic attraction and nonadditivity effects of the induction energy, which are carefully considered and explicitly included to obtain a proper analytical functional representation of the ternary compound. The proposed semiempirical methodology, providing the whole potential energy surface in a convenient analytical form, is useful to predict the main features of stable and unstable configurations, saddle points, and energy barriers, allowing for investigation of their influence on molecular dynamics simulations." @default.
- W2092316102 created "2016-06-24" @default.
- W2092316102 creator A5027284316 @default.
- W2092316102 creator A5045321881 @default.
- W2092316102 creator A5075821338 @default.
- W2092316102 date "2009-07-22" @default.
- W2092316102 modified "2023-09-23" @default.
- W2092316102 title "Cation−π-Anion Interaction in Alkali Ion−Benzene−Halogen Ion Clusters" @default.
- W2092316102 cites W105839754 @default.
- W2092316102 cites W1481792836 @default.
- W2092316102 cites W1542218640 @default.
- W2092316102 cites W1612039172 @default.
- W2092316102 cites W1935731510 @default.
- W2092316102 cites W1964539467 @default.
- W2092316102 cites W1967514376 @default.
- W2092316102 cites W1971747336 @default.
- W2092316102 cites W1973939088 @default.
- W2092316102 cites W1974246149 @default.
- W2092316102 cites W1974871292 @default.
- W2092316102 cites W1979858085 @default.
- W2092316102 cites W1980748571 @default.
- W2092316102 cites W1981838079 @default.
- W2092316102 cites W1982303167 @default.
- W2092316102 cites W1983061917 @default.
- W2092316102 cites W1983882407 @default.
- W2092316102 cites W1985021469 @default.
- W2092316102 cites W1985026342 @default.
- W2092316102 cites W1992198727 @default.
- W2092316102 cites W1992235272 @default.
- W2092316102 cites W1994872830 @default.
- W2092316102 cites W1998001090 @default.
- W2092316102 cites W1998139451 @default.
- W2092316102 cites W2002299592 @default.
- W2092316102 cites W2004488904 @default.
- W2092316102 cites W2005563647 @default.
- W2092316102 cites W2005642087 @default.
- W2092316102 cites W2006668355 @default.
- W2092316102 cites W2007315258 @default.
- W2092316102 cites W2007502740 @default.
- W2092316102 cites W2008386186 @default.
- W2092316102 cites W2009313192 @default.
- W2092316102 cites W2015021590 @default.
- W2092316102 cites W2015482958 @default.
- W2092316102 cites W2018310470 @default.
- W2092316102 cites W2020858484 @default.
- W2092316102 cites W2022407184 @default.
- W2092316102 cites W2022819150 @default.
- W2092316102 cites W2025213850 @default.
- W2092316102 cites W2027442259 @default.
- W2092316102 cites W2030686702 @default.
- W2092316102 cites W2030851021 @default.
- W2092316102 cites W2031552701 @default.
- W2092316102 cites W2037155785 @default.
- W2092316102 cites W2038780351 @default.
- W2092316102 cites W2044544905 @default.
- W2092316102 cites W2046331403 @default.
- W2092316102 cites W2048631643 @default.
- W2092316102 cites W2050852134 @default.
- W2092316102 cites W2051630390 @default.
- W2092316102 cites W2051728712 @default.
- W2092316102 cites W2054525948 @default.
- W2092316102 cites W2064861389 @default.
- W2092316102 cites W2065941833 @default.
- W2092316102 cites W2067219399 @default.
- W2092316102 cites W2070618926 @default.
- W2092316102 cites W2076231220 @default.
- W2092316102 cites W2080245341 @default.
- W2092316102 cites W2082840135 @default.
- W2092316102 cites W2087106799 @default.
- W2092316102 cites W2095243885 @default.
- W2092316102 cites W2103680519 @default.
- W2092316102 cites W2104925034 @default.
- W2092316102 cites W2108369371 @default.
- W2092316102 cites W2126813062 @default.
- W2092316102 cites W2151978412 @default.
- W2092316102 cites W2161636168 @default.
- W2092316102 cites W29179573 @default.
- W2092316102 cites W2950650597 @default.
- W2092316102 doi "https://doi.org/10.1021/jp904852x" @default.
- W2092316102 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19624151" @default.
- W2092316102 hasPublicationYear "2009" @default.
- W2092316102 type Work @default.
- W2092316102 sameAs 2092316102 @default.
- W2092316102 citedByCount "31" @default.
- W2092316102 countsByYear W20923161022012 @default.
- W2092316102 countsByYear W20923161022013 @default.
- W2092316102 countsByYear W20923161022014 @default.
- W2092316102 countsByYear W20923161022016 @default.
- W2092316102 countsByYear W20923161022017 @default.
- W2092316102 countsByYear W20923161022018 @default.
- W2092316102 countsByYear W20923161022020 @default.
- W2092316102 crossrefType "journal-article" @default.
- W2092316102 hasAuthorship W2092316102A5027284316 @default.
- W2092316102 hasAuthorship W2092316102A5045321881 @default.
- W2092316102 hasAuthorship W2092316102A5075821338 @default.
- W2092316102 hasConcept C121332964 @default.
- W2092316102 hasConcept C126061179 @default.
- W2092316102 hasConcept C145148216 @default.