Electronic Structure of Bridged Dialuminum Compounds

J. M. Howell; E. Singman; A. M. Sapse; G. Snyder

doi:10.1021/ja00382a004

Electronic Structure of Bridged Dialuminum Compounds

J. M. Howell, E. Singman, A. M. Sapse, G. Snyder

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Geometry-optimized 3-21G ab initio calculations were performed on the [R₃Al⋯H⋯A1R₃]⁻ion with R = H or R = CH₃. The lowest energy was obtained with a linear Al⋯H⋯Al structure. Small rotational barriers and bending energies are also reported. In addition, the structure of [H₃Al⋯Cl⋯AlH₃]⁻was calculated for comparison and found to be bent.

Original language	English (US)
Pages (from-to)	4758-4759
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	104
Issue number	18
DOIs	https://doi.org/10.1021/ja00382a004
State	Published - 1982
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja00382a004

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title = "Electronic Structure of Bridged Dialuminum Compounds",

abstract = "Geometry-optimized 3-21G ab initio calculations were performed on the [R3Al⋯H⋯A1R3]−ion with R = H or R = CH3. The lowest energy was obtained with a linear Al⋯H⋯Al structure. Small rotational barriers and bending energies are also reported. In addition, the structure of [H3Al⋯Cl⋯AlH3]−was calculated for comparison and found to be bent.",

author = "Howell, {J. M.} and E. Singman and Sapse, {A. M.} and G. Snyder",

year = "1982",

doi = "10.1021/ja00382a004",

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journal = "Journal of the American Chemical Society",

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T1 - Electronic Structure of Bridged Dialuminum Compounds

AU - Howell, J. M.

AU - Singman, E.

AU - Sapse, A. M.

AU - Snyder, G.

PY - 1982

Y1 - 1982

N2 - Geometry-optimized 3-21G ab initio calculations were performed on the [R3Al⋯H⋯A1R3]−ion with R = H or R = CH3. The lowest energy was obtained with a linear Al⋯H⋯Al structure. Small rotational barriers and bending energies are also reported. In addition, the structure of [H3Al⋯Cl⋯AlH3]−was calculated for comparison and found to be bent.

AB - Geometry-optimized 3-21G ab initio calculations were performed on the [R3Al⋯H⋯A1R3]−ion with R = H or R = CH3. The lowest energy was obtained with a linear Al⋯H⋯Al structure. Small rotational barriers and bending energies are also reported. In addition, the structure of [H3Al⋯Cl⋯AlH3]−was calculated for comparison and found to be bent.

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JF - Journal of the American Chemical Society

IS - 18

ER -

Electronic Structure of Bridged Dialuminum Compounds

Abstract

ASJC Scopus subject areas

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