title: Sandwich-like compounds based on bare all-boron cluster B(6)(2-).
abstract: Here, we theoretically predict antiaromatic double-decked compounds [DMB(6)](q-) (D = B(6)(2-), Cp(-); M = Li, Na, K, Be, Mg, Ca) as well as the triple-decked sandwich-like species. Being energetically higher than the fusion isomers, the homo-decked assembly species [B(6)MB(6)](q-) without and with counterions are less likely to be observed experimentally. The hetero-decked sandwich species are low-lying minima containing double-fold antiaromatic B(6)(2-) building blocks. Additionally, the well-retained double antiaromaticity is mainly ascribed to the ionic electrostatic interaction and the protection of rigid Cp-deck in order to avoid the fusion of B(6)(2-). Our results represent the first example that the antiaromaticity is well retained in assembled compounds as in the free B(6)(2-) cluster. Realization of the double antiaromatic B(6)(2-)-incorporated assembled compound is very promising.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, PR China.
authors.forename: Li-ming
authors.initials: LM
authors.lastname: Yang
authors.forename: Jian
authors.initials: J
authors.lastname: Wang
authors.forename: Yi-hong
authors.initials: YH
authors.lastname: Ding
authors.forename: Chia-chung
authors.initials: CC
authors.lastname: Sun
mesh_terms: D001608:Beryllium / Q000737:chemistry; D001896:Boron Compounds / Q000737:chemistry*; D002118:Calcium / Q000737:chemistry; D003198:Computer Simulation; D008094:Lithium / Q000737:chemistry; D008274:Magnesium / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D011188:Potassium / Q000737:chemistry; D012964:Sodium / Q000737:chemistry
chemical_list: D001896:Boron Compounds; D008094:Lithium; D012964:Sodium; D008274:Magnesium; D001608:Beryllium; D011188:Potassium; D002118:Calcium