Spin-Spin Coupling Constants 1J(15N,11B) in Boron-Nitrogen Compounds. Experimental Data and DFT Calculations
2007 ◽
Vol 62
(2)
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pp. 220-224
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Boron-nitrogen compounds were studied with respect to indirect nuclear 15N-11B spin-spin coupling (1J(15N,11B)). Some new experimental data were determined for aminoboranes and tetra-Npyrrolylborate, and a variety of compounds with B-N single, double and triple bonds were examined using DFT methods for the calculation of 1J(15N,11B) at the B3LYP/6-311+G(d,p) level of theory. The calculations predict magnitude and sign of 1J(15N,11B) reasonably well, and the Fermi contact term was found to be dominant. A positive sign of 1J(15N,11B) was calculated in the case of 1-azacloso- dodecaborane(12), in contrast to all other compounds studied.
2005 ◽
Vol 60
(9)
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pp. 955-961
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1988 ◽
Vol 44
(1)
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pp. 16-22
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2005 ◽
Vol 60
(3)
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pp. 259-264
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Keyword(s):
1995 ◽
Vol 242
(4-5)
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pp. 507-513
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Keyword(s):
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