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• W2891866732 endingPage "51" @default.
• W2891866732 startingPage "51" @default.
• W2891866732 abstract "The divergence of fluorine-based systems and significance of their nascent non-covalent chemistry in molecular assemblies are presented in a brief review of the field. Emphasis has been placed to show that type-I and -II halogen-centered F···F long-ranged intermolecular distances viable between the entirely negative fluorine atoms in some fluoro-substituted dimers of C6H6 can be regarded as the consequence of significant non-covalent attractive interactions. Such attractive interactions observed in the solid-state structures of C6F6 and other similar fluorine-substituted aromatic compounds have frequently been underappreciated. While these are often ascribed to crystal packing effects, we show using first-principles level calculations that these are much more fundamental in nature. The stability and reliability of these interactions are supported by their negative binding energies that emerge from a supermolecular procedure using MP2 (second-order Møller-Plesset perturbation theory), and from the Symmetry Adapted Perturbation Theory, in which the latter does not determine the interaction energy by computing the total energy of the monomers or dimer. Quantum Theory of Atoms in Molecules and Reduced Density Gradient Non-Covalent Index charge-density-based approaches confirm the F···F contacts are a consequence of attraction by their unified bond path (and bond critical point) and isosurface charge density topologies, respectively. These interactions can be explained neither by the so-called molecular electrostatic surface potential (MESP) model approach that often demonstrates attraction between sites of opposite electrostatic surface potential by means of Coulomb’s law of electrostatics, nor purely by the effect of electrostatic polarization. We provide evidence against the standalone use of this approach and the overlooking of other approaches, as the former does not allow for the calculation of the electrostatic potential on the surfaces of the overlapping atoms on the monomers as in the equilibrium geometry of a complex. This study thus provides unequivocal evidence of the limitation of the MESP approach for its use in gaining insight into the nature of reactivity of overlapped interacting atoms and the intermolecular interactions involved." @default.
• W2891866732 created "2018-09-27" @default.
• W2891866732 creator A5051428378 @default.
• W2891866732 creator A5056233837 @default.
• W2891866732 creator A5080064731 @default.
• W2891866732 creator A5087136489 @default.
• W2891866732 date "2018-09-20" @default.
• W2891866732 modified "2023-10-16" @default.
• W2891866732 title "Can Combined Electrostatic and Polarization Effects Alone Explain the F···F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective" @default.
• W2891866732 cites W1270740567 @default.
• W2891866732 cites W1519670132 @default.
• W2891866732 cites W1548914255 @default.
• W2891866732 cites W1579705304 @default.
• W2891866732 cites W1921752713 @default.
• W2891866732 cites W194734917 @default.
• W2891866732 cites W1966142221 @default.
• W2891866732 cites W1982346259 @default.
• W2891866732 cites W1984873139 @default.
• W2891866732 cites W1986425648 @default.
• W2891866732 cites W1987451040 @default.
• W2891866732 cites W1988080518 @default.
• W2891866732 cites W1989082587 @default.
• W2891866732 cites W1990437495 @default.
• W2891866732 cites W1991951822 @default.
• W2891866732 cites W1996463217 @default.
• W2891866732 cites W2004052472 @default.
• W2891866732 cites W2009292272 @default.
• W2891866732 cites W2011314249 @default.
• W2891866732 cites W2015077591 @default.
• W2891866732 cites W2016373164 @default.
• W2891866732 cites W2018398804 @default.
• W2891866732 cites W2018707622 @default.
• W2891866732 cites W2021200484 @default.
• W2891866732 cites W2026598007 @default.
• W2891866732 cites W2029667189 @default.
• W2891866732 cites W2034157840 @default.
• W2891866732 cites W2038413105 @default.
• W2891866732 cites W2042185156 @default.
• W2891866732 cites W2043932978 @default.
• W2891866732 cites W2043949233 @default.
• W2891866732 cites W2044650509 @default.
• W2891866732 cites W2045886530 @default.
• W2891866732 cites W2047118214 @default.
• W2891866732 cites W2049619433 @default.
• W2891866732 cites W2049692419 @default.
• W2891866732 cites W2050021502 @default.
• W2891866732 cites W2050584428 @default.
• W2891866732 cites W2050890227 @default.
• W2891866732 cites W2051112229 @default.
• W2891866732 cites W2053631370 @default.
• W2891866732 cites W2053747405 @default.
• W2891866732 cites W2054704030 @default.
• W2891866732 cites W2057396486 @default.
• W2891866732 cites W2062489417 @default.
• W2891866732 cites W2066233477 @default.
• W2891866732 cites W2071304330 @default.
• W2891866732 cites W2073582137 @default.
• W2891866732 cites W2074836128 @default.
• W2891866732 cites W2075869609 @default.
• W2891866732 cites W2076074045 @default.
• W2891866732 cites W2078641649 @default.
• W2891866732 cites W2081617616 @default.
• W2891866732 cites W2087760578 @default.
• W2891866732 cites W2090157995 @default.
• W2891866732 cites W2092019027 @default.
• W2891866732 cites W2092372406 @default.
• W2891866732 cites W2093880244 @default.
• W2891866732 cites W2103463892 @default.
• W2891866732 cites W2104919283 @default.
• W2891866732 cites W2120239447 @default.
• W2891866732 cites W2120723545 @default.
• W2891866732 cites W2121828318 @default.
• W2891866732 cites W2126577457 @default.
• W2891866732 cites W2128709226 @default.
• W2891866732 cites W2132525235 @default.
• W2891866732 cites W2137396107 @default.
• W2891866732 cites W2138333499 @default.
• W2891866732 cites W2142548785 @default.
• W2891866732 cites W2148941593 @default.
• W2891866732 cites W2165049467 @default.
• W2891866732 cites W2171356682 @default.
• W2891866732 cites W2227260444 @default.
• W2891866732 cites W2252495891 @default.
• W2891866732 cites W2262253939 @default.
• W2891866732 cites W2264719596 @default.
• W2891866732 cites W2265596863 @default.
• W2891866732 cites W2269242137 @default.
• W2891866732 cites W2295027714 @default.
• W2891866732 cites W2310719800 @default.
• W2891866732 cites W2315097482 @default.
• W2891866732 cites W2320469608 @default.
• W2891866732 cites W2321473413 @default.
• W2891866732 cites W2328657194 @default.
• W2891866732 cites W2330535322 @default.
• W2891866732 cites W2406412819 @default.
• W2891866732 cites W2463313875 @default.
• W2891866732 cites W2515839711 @default.
• W2891866732 cites W2546643677 @default.

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