title: Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity.
abstract: Calculations with B3LYP within quantum chemical density functional theory have been carried out for 1-H-phosphininium cation and a series of 1-R-phosphininium molecules (R=cyclopentadiene, alpha and beta pyrroles, alpha and beta phosphole, C5BH5-- and CH2--). The negative nuclear-independent chemical shift values and the positive aromatic stabilization energies confirm that they are aromatic compounds. In particular, the 1-H-phosphininium cation even exhibits stronger aromatic character than the well-known aromatic phosphinine. The aromatic substituents have strong capability to attract electrons. It is the conjugation and aromaticity that keeps the stability and conformations of the molecules investigated. Owing to the perturbation of the aromatic substituted groups, the predicted large T values and the enlarged HOMO-LUMO gap of the phosphininium cation indicate that these compounds are expected in experiment.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
authors.forename: Wei-Qi
authors.initials: WQ
authors.lastname: Li
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.|Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasugakoen, Kasuga, Fukuoka 816-8580, Japan.
authors.forename: Wei-Quan
authors.initials: WQ
authors.lastname: Tian
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.|College of Chemistry, Jilin University, Changchun 130023, China.
authors.forename: Ji-Kang
authors.initials: JK
authors.lastname: Feng
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.|Chemistry and Environment Science College, Inner Mongolia Normal University, Huhehaote 010022, China.
authors.forename: Zi-Zhong
authors.initials: ZZ
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
authors.forename: Ai-Min
authors.initials: AM
authors.lastname: Ren
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
authors.forename: Chia-Chung
authors.initials: CC
authors.lastname: Sun
authors.affiliation: Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasugakoen, Kasuga, Fukuoka 816-8580, Japan.
authors.forename: Yuriko
authors.initials: Y
authors.lastname: Aoki