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Ab initio study of nonadditivity effects: Spin-spin coupling constants for tetrafluoroethene in ternary π complexes

AuthorsDel Bene, Janet E.; Alkorta, Ibon ; Elguero, José
Issue Date2010
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 114: 3713- 3717 (2010)
AbstractC2F4 coupling constants have been evaluated at EOM-CCSD/(qzp,qz2p) in binary complexes with electron donors X (X = HLi, Cl -, CN-) and with the electron acceptor FH, and in ternary complexes FH:C2F4:X in which X and FH are located on opposite faces of the C2F4 π cloud. The electron donors X and the electron acceptor FH have opposite effects on 1J(C-C), 1J(C-F), 2J(C-F), and 3J(F-F) in binary complexes. Effects of X and FH on a particular coupling constant in a ternary complex are additive if the change in the coupling constant in this complex relative to C2F4 is within 1 Hz of the sum of the changes in the corresponding binary complexes. This is the case for 1J(C-F). Both positive and negative nonadditivities are computed for the remaining coupling constants. Although the values of most coupling constants lie between the values for FILC2F4 and C2F4:X, that is not the case for 2J(C-F), and the effect of FH is enhanced by the presence of X. Moreover, values of 3J(F-F) trans and cis for FH:C2F4:X when X is Cl-or CN- bonded through C are within 1 Hz of the values for the corresponding binary complex C2F4:X. Significant differences can be found between the relative contributions of the PSO, FC, and SD terms to total J and to the nonadditivities of J in ternary complexes FH:C2F4:X. © 2010 American Chemical Society.
Publisher version (URL)http://dx.doi.org/10.1021/jp1003159
Identifiersdoi: 10.1021/jp1003159
issn: 1089-5639
Appears in Collections:(IQM) Artículos
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