Spectra and structure of phosphorus-boron compounds.  IX.  Vibrational analysis and molecular symmetry of solid diboron tetrachloride-bis(phosphine) and diboron tetrachloride-bis(phosphine-d3)

Odom, J. D.; Kalasinsky, V. F.; Durig, J. R.

doi:10.1021/ic50144a046

Cited by 6 publications

(1 citation statement)

References 48 publications

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“…The two quartets can be assigned to the B3 atoms of the two geometrical isomers of B4H8PF2N(CH3)2. The quartet structure of these resonances arises from UB-UB coupling between Bt and B3 (/Bib3 = 24 Hz) as Stampf et al17 reported previously. The presence of only one resonance for B2 4 and a single doublet for Bt is.…”

Section: Resultssupporting

confidence: 63%

A multinuclear nuclear magnetic resonance study of B4H8PF2N(CH3)2. Geometrical and rotational isomers and their dynamic behavior

Odom¹,

Moore²,

Dawson³

et al. 1979

Inorg. Chem.

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The 'H, llB, 19F, and ,lP NMR spectra of B4H8PF2N(CH,), indicate that the compound exists as two isomers in solution. Low-temperature 19F NMR spectra demonstrate that these isomers are geometrical in nature. At low temperatures (-125 "C) rotation about the P-B bond in one isomer becomes slow on the experimental time scale, while this rotation remains rapid in the second isomer. Spectral simulations yield a AG* value of 7.8 kcal/mol for the barrier to rotation about the P-B bond in one of the geometrical isomers. At high temperature (80 "C) the two geometrical isomers interconvert rapidly on the 19F NMR time scale. Simulations of the high-temperature spectra yield a AG* value of 19 kcal/mol for the barrier to interconversion of these isomers. This value and other data including isotopic labeling studies are discussed in terms of the mechanism by which the geometrical isomers interconvert at high temperature. IntroductionThe existence of isomers in the B4H8PF2N(CHJ2 molecule was established on the basis of the presence of two doublets in the I9F NMR s p e~t r u m .~ The doublets were found to reversibly coalesce to a single doublet at high temperature and the isomers were described as geometrical in nature, orginating from endo and exo orientation of the ligand with respect to the folded B4 ring. In the same report3 no evidence was observed for the presence of isomers in B4H8PF2H. Inter-

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Section: Resultssupporting

confidence: 63%

A multinuclear nuclear magnetic resonance study of B4H8PF2N(CH3)2. Geometrical and rotational isomers and their dynamic behavior

Odom¹,

Moore²,

Dawson³

et al. 1979

Inorg. Chem.

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ChemInform Abstract: SPECTRA AND STRUCTURE OF PHOSPHORUS ‐ BORON COMPOUNDS PART 9, VIBRATIONAL ANALYSIS AND MOLECULAR SYMMETRY OF SOLID B2CL4.2PH3 AND B2CL4.2PD3

Odom¹,

Kalasinsky²,

Durig³

1975

Chemischer Informationsdienst

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Characterizing the BP Stretching Vibration in Phosphorus‐Substituted Phosphine Boranes

2014

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The experimental Raman spectra of three phosphorus-substituted phosphine boranes with bulky hydrocarbon substituents are presented and compared to the results of electronic structure computations by using the M06-2X method and the 6-311G(2df, 2pd) basis set. Total-energy distributions (TEDs) are calculated to describe the degree of mixing of the dative-bond stretching vibration with other simple internal coordinates. This level of theory is found to accurately reproduce the B-P stretching frequency in all three crystalline solids. The Raman spectra of five smaller B-P-containing molecules, including BH(3) PH(3), are also simulated at this level of theory and compared to previous experimental results.

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Spectra and structure of phosphorus-boron compounds. IX. Vibrational analysis and molecular symmetry of solid diboron tetrachloride-bis(phosphine) and diboron tetrachloride-bis(phosphine-d3)

Cited by 6 publications

References 48 publications

A multinuclear nuclear magnetic resonance study of B4H8PF2N(CH3)2. Geometrical and rotational isomers and their dynamic behavior

A multinuclear nuclear magnetic resonance study of B4H8PF2N(CH3)2. Geometrical and rotational isomers and their dynamic behavior

ChemInform Abstract: SPECTRA AND STRUCTURE OF PHOSPHORUS ‐ BORON COMPOUNDS PART 9, VIBRATIONAL ANALYSIS AND MOLECULAR SYMMETRY OF SOLID B2CL4.2PH3 AND B2CL4.2PD3

Characterizing the BP Stretching Vibration in Phosphorus‐Substituted Phosphine Boranes

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