9-Borafluorenes – NMR spectroscopy and DFT calculations. Molecular structure of 1,2-(2,2′-diphenylylene)-1,2-diethyldiborane

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Title:9-Borafluorenes – NMR spectroscopy and DFT calculations. Molecular structure of 1,2-(2,2′-diphenylylene)-1,2-diethyldiborane
Creators:
Wrackmeyer, Bernd
Thoma, Peter
Kempe, Rhett
Glatz, Germund
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 75, 7, pp. 743-756
Uncontrolled Keywords:DFT calculation, 9-Borafluorene, X-Ray diffraction, Diborane, NMR

Abstract

9-Borafluorene derivatives <b>1</b> (9-R = Et (<b>a</b>), Ph (<b>b</b>), Cl (<b>c</b>), NEt<sub>2</sub> (<b>d</b>)), the pyridine adduct <b>1py</b><b><sup>+</sup></b> and 1,2-(2,2′-biphenylylene)-l,2-diethyldiborane(6) (<b>3</b>), were studied by <sup>11</sup>B and <sup>13</sup>C NMR spectroscopy to obtain a fairly complete data set for the first time. The molecular structure of the doubly hydrogen-bridged 1,2-diphenylenediborane <b>3</b> was determined by X-ray diffraction. The gas-phase structures of the compounds <b>1</b>, related derivatives, and of some doubly hydrogen-bridged 1,2-diphenylenediboranes were optimized by quantum chemical calculations (B3LYP/6-311+G(d,p) level of theory) and NMR parameters, such as chemical shifts, <sup>11</sup>B chemical shift tensors and indirect nuclear <sup>13</sup>C–<sup>11</sup>B spin–spin coupling constants were calculated at the same level of theory and compared with experimental data.

Title:9-Borafluorenes – NMR spectroscopy and DFT calculations. Molecular structure of 1,2-(2,2′-diphenylylene)-1,2-diethyldiborane
Creators:
Wrackmeyer, Bernd
Thoma, Peter
Kempe, Rhett
Glatz, Germund
Uncontrolled Keywords:DFT calculation, 9-Borafluorene, X-Ray diffraction, Diborane, NMR
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:75
Number:7
Page Range:pp. 743-756
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc2010015UNSPECIFIED
ID Code:6188
Item Type:Article
Deposited On:11 Oct 2010 15:42
Last Modified:11 Oct 2010 13:42

Citation

Wrackmeyer, Bernd; Thoma, Peter; Kempe, Rhett; Glatz, Germund (2010) 9-Borafluorenes – NMR spectroscopy and DFT calculations. Molecular structure of 1,2-(2,2′-diphenylylene)-1,2-diethyldiborane. Collection of Czechoslovak Chemical Communications, 75 (7). pp. 743-756.

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