Electronic structure and 11B-NMR spectra of nine-vertex heteroboranes: 4-CB8H14, 4-NB8H13, 4-SB8H12 and 4,6-C2B7H13

1 January 1981

journal article
Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications

Vol. 46 (10) , 2479-2493
https://doi.org/10.1135/cccc19812479

Abstract

¹¹B-NMR Spectra of 4-CB₈H₁₄, 4-NB₈H₁₃, 4-SB₈H₁₂ and 4,6-C₂B₇H₁₃ are presented, together with a detailed assignment of individual signals. Correlations of ¹¹B NMR chemical shifts with some STO-3G and CNDO/2 density matrix properties are evaluated. Similarities in the electronic structure and the nature of heteroatom bonding are discussed.

Keywords

11B NMR
ELECTRONIC STRUCTURE
CB8H14
NB8H13
SB8H12
C2B7H13
NMR SPECTRA
PROPERTIES

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