Boron di- and tri-cations

Ignacio Vargas-Baca; Michael Findlater; Adam Powell; Kalyan V. Vasudevan; Alan H. Cowley

Boron di- and tri-cations

Ignacio Vargas-Baca, Michael Findlater, Adam Powell, Kalyan V. Vasudevan, Alan H. Cowley

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Previous work on boron di- and tri-cations is reviewed. The structural chemistry of representative examples of these classes of compound has been probed by determination of the single-crystal X-ray structures of [(4-Mepy) 4 B]Br 3 and [py 3 BH]Br 2 . The electronic structures of the polycations [(py) 3 BH] 2+ , [(py) 3 BBr] 2+ , [(4-Mepy) 3 BH] 2+ , [(4-Mepy) 4 B] 3+ , [(Me 3 P) 3 BH] 2+ and [(Me 3 P) 4 B] 3+ have been examined by DFT methods. The atomic charges on these cations were evaluated by Mulliken, natural population analysis (NPA), Hirschfeld and Voronoi deformation density (VDD) methods. © 2008 The Royal Society of Chemistry.

Original language	English
Pages (from-to)	6421-6426
Journal	Dalton Transactions
State	Published - Nov 17 2008

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title = "Boron di- and tri-cations",

abstract = "Previous work on boron di- and tri-cations is reviewed. The structural chemistry of representative examples of these classes of compound has been probed by determination of the single-crystal X-ray structures of [(4-Mepy) 4 B]Br 3 and [py 3 BH]Br 2 . The electronic structures of the polycations [(py) 3 BH] 2+ , [(py) 3 BBr] 2+ , [(4-Mepy) 3 BH] 2+ , [(4-Mepy) 4 B] 3+ , [(Me 3 P) 3 BH] 2+ and [(Me 3 P) 4 B] 3+ have been examined by DFT methods. The atomic charges on these cations were evaluated by Mulliken, natural population analysis (NPA), Hirschfeld and Voronoi deformation density (VDD) methods. {\textcopyright} 2008 The Royal Society of Chemistry.",

author = "Ignacio Vargas-Baca and Michael Findlater and Adam Powell and Vasudevan, {Kalyan V.} and Cowley, {Alan H.}",

year = "2008",

month = nov,

day = "17",

language = "English",

pages = "6421--6426",

journal = "Dalton Transactions",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Boron di- and tri-cations

AU - Vargas-Baca, Ignacio

AU - Findlater, Michael

AU - Powell, Adam

AU - Vasudevan, Kalyan V.

AU - Cowley, Alan H.

PY - 2008/11/17

Y1 - 2008/11/17

N2 - Previous work on boron di- and tri-cations is reviewed. The structural chemistry of representative examples of these classes of compound has been probed by determination of the single-crystal X-ray structures of [(4-Mepy) 4 B]Br 3 and [py 3 BH]Br 2 . The electronic structures of the polycations [(py) 3 BH] 2+ , [(py) 3 BBr] 2+ , [(4-Mepy) 3 BH] 2+ , [(4-Mepy) 4 B] 3+ , [(Me 3 P) 3 BH] 2+ and [(Me 3 P) 4 B] 3+ have been examined by DFT methods. The atomic charges on these cations were evaluated by Mulliken, natural population analysis (NPA), Hirschfeld and Voronoi deformation density (VDD) methods. © 2008 The Royal Society of Chemistry.

AB - Previous work on boron di- and tri-cations is reviewed. The structural chemistry of representative examples of these classes of compound has been probed by determination of the single-crystal X-ray structures of [(4-Mepy) 4 B]Br 3 and [py 3 BH]Br 2 . The electronic structures of the polycations [(py) 3 BH] 2+ , [(py) 3 BBr] 2+ , [(4-Mepy) 3 BH] 2+ , [(4-Mepy) 4 B] 3+ , [(Me 3 P) 3 BH] 2+ and [(Me 3 P) 4 B] 3+ have been examined by DFT methods. The atomic charges on these cations were evaluated by Mulliken, natural population analysis (NPA), Hirschfeld and Voronoi deformation density (VDD) methods. © 2008 The Royal Society of Chemistry.

M3 - Article

SP - 6421

EP - 6426

JO - Dalton Transactions

JF - Dalton Transactions

ER -