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Volumn 46, Issue 47, 2007, Pages 9110-9113

Synthesis and structural characterization of a stable dimeric boron(II) dication

Author keywords

Boron; Cations; Quantum chemistry; Subvalent compounds

Indexed keywords

BORON COMPOUNDS; CHEMICAL BONDS; NITROGEN; QUANTUM CHEMISTRY; SYNTHESIS (CHEMICAL);

EID: 36849011731     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200703616     Document Type: Article
Times cited : (60)

References (34)
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    • All calculations were carried out with the Turbomole program. The BP86 method (BP: Becke-Perdew, a gradient-corrected DFT method employing the Becke exchange and Perdew correlation functionals) in combination with a TZVPP (triple-zeta valence, doubly-polarized) basis set was applied. In addition, the vibrational properties of all compounds were calculated and the non-existence of any imaginary frequency confirms that the structures represent minima on the potential energy surface. Turbomole: a) R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165-169;
    • All calculations were carried out with the Turbomole program. The BP86 method (BP: Becke-Perdew, a gradient-corrected DFT method employing the Becke exchange and Perdew correlation functionals) in combination with a TZVPP (triple-zeta valence, doubly-polarized) basis set was applied. In addition, the vibrational properties of all compounds were calculated and the non-existence of any imaginary frequency confirms that the structures represent minima on the potential energy surface. Turbomole: a) R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165-169;
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    • The dication 1 is formally valence isoelectronic to the neutral, Me2(H)NMg(hpp)}2] and, Me2(H)NZn(hpp, 2] molecules, which feature two Mg1 or ZnI atoms directly connected to each other. No example of a stable molecular compound featuring a Mg-Mg single bond is known,[16] and the preparation of dinuclear zinc species featuring a direct Zn-Zn bond were reported only recently.[17] Major difficulties are disproportionation reactions leading to elemental magnesium or zinc and a mononuclear metal(II) compound. Calculations were carried out to shed light on the likely structures of such species (see Supporting Information, The Zn-Zn bond in, Me 2HN)Zn-(hpp)}2] is 230.2 pm, and is close to that measured in [Zn2Cp*2, 231 pm, Cp*, C 5(CH3)5, 17] According to our calculations, the Mg-Mg bond leng
    • 2]. The hpp ligand might be ideally suited to engage not only two boron, but also two zinc or even magnesium atoms in direct bonding to each other.
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    • See the discussion in
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.