TY - JOUR
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
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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
SP - 3894
EP - 3896
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 20
ER -