Design optimization of 1,3-diphospha-2,4-diboretane diradicals

Mark Seierstad; Christopher R. Kinsinger; Christopher J. Cramer

doi:10.1002/1521-3773(20021018)41:20<3894::AID-ANIE3894>3.0.CO;2-Z

Design optimization of 1,3-diphospha-2,4-diboretane diradicals

Mark Seierstad
, Christopher R. Kinsinger
, Christopher J. Cramer

Administration (CSENG)

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

51 Scopus citations

Abstract

Substantial control over frontier orbital splittings in 1,3-diphospha-2,4-diboretanes can be achieved by variation of phosphorus substituents R, thereby enhancing diradical character (see scheme; e.g. R = SiMe₃, R′ = tBu).

Original language	English (US)
Pages (from-to)	3894-3896
Number of pages	3
Journal	Angewandte Chemie - International Edition
Volume	41
Issue number	20
DOIs	https://doi.org/10.1002/1521-3773(20021018)41:20<3894::AID-ANIE3894>3.0.CO;2-Z
State	Published - Oct 18 2002

Keywords

Density functional calculations
Electronic structure
Phosphorus heterocycles
Radicals
Singlet-triplet splitting

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10.1002/1521-3773(20021018)41:20<3894::AID-ANIE3894>3.0.CO;2-Z

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title = "Design optimization of 1,3-diphospha-2,4-diboretane diradicals",

abstract = "Substantial control over frontier orbital splittings in 1,3-diphospha-2,4-diboretanes can be achieved by variation of phosphorus substituents R, thereby enhancing diradical character (see scheme; e.g. R = SiMe3, R′ = tBu).",

keywords = "Density functional calculations, Electronic structure, Phosphorus heterocycles, Radicals, Singlet-triplet splitting",

author = "Mark Seierstad and Kinsinger, \{Christopher R.\} and Cramer, \{Christopher J.\}",

year = "2002",

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day = "18",

doi = "10.1002/1521-3773(20021018)41:20<3894::AID-ANIE3894>3.0.CO;2-Z",

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T1 - Design optimization of 1,3-diphospha-2,4-diboretane diradicals

AU - Seierstad, Mark

AU - Kinsinger, Christopher R.

AU - Cramer, Christopher J.

PY - 2002/10/18

Y1 - 2002/10/18

N2 - Substantial control over frontier orbital splittings in 1,3-diphospha-2,4-diboretanes can be achieved by variation of phosphorus substituents R, thereby enhancing diradical character (see scheme; e.g. R = SiMe3, R′ = tBu).

AB - Substantial control over frontier orbital splittings in 1,3-diphospha-2,4-diboretanes can be achieved by variation of phosphorus substituents R, thereby enhancing diradical character (see scheme; e.g. R = SiMe3, R′ = tBu).

KW - Density functional calculations

KW - Electronic structure

KW - Phosphorus heterocycles

KW - Radicals

KW - Singlet-triplet splitting

UR - https://www.scopus.com/pages/publications/0037131470

UR - https://www.scopus.com/pages/publications/0037131470#tab=citedBy

U2 - 10.1002/1521-3773(20021018)41:20<3894::AID-ANIE3894>3.0.CO;2-Z

DO - 10.1002/1521-3773(20021018)41:20<3894::AID-ANIE3894>3.0.CO;2-Z

M3 - Article

C2 - 12386883

AN - SCOPUS:0037131470

SN - 1433-7851

VL - 41

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EP - 3896

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 20

ER -

Design optimization of 1,3-diphospha-2,4-diboretane diradicals

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