화학공학소재연구정보센터
Chemical Physics Letters, Vol.665, 105-110, 2016
A computational study of simultaneous cation/anion interactions in model clusters containing all-cis 1,2,3-trifluorocyclopropane (F3C3H3) and all-cis 1,2,3,4-tetrafluorobutane (F4C4H4)
A computational study of two model clusters involving the all-cis 1,2,3-trifluorocyclopropane (F3C3H3) and the all-cis 1,2,3,4-tetrafluorocyclobutane (F4C4H4) molecules was undertaken. These clusters involve the simultaneous attachment of a cation (Li+/Na+) to the "negative" face of F3C3H3/F4C4H4 (via interaction with the C-F bonds) and a model F anion to the "positive" face of F3C3H3/F4C4H4 (via the adjacent C-H bonds). The relative stabilities of the two model clusters was investigated and extended to the neutral M+-F4C4H4-X (M = Li, Na, K; X = F, Cl, Br) clusters. The cation-anion electrostatic interaction is the main source of attraction in these highly polar moieties. (C) 2016 Elsevier B.V. All rights reserved.