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Microwave Spectrum, Molecular Structure and Dipole Moment of Pivalaldehyde

DOI: 10.1039/ft9918702689

Source and publish data:

Journal of the Chemical Society - Faraday Transactions p. 2689 - 2698 (1991)

Update date:2022-08-11

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Authors:

Cox, Peter A.Cox, Peter A.

Couch, Andrew D.Couch, Andrew D.

Hillig, Kurt W.Hillig, Kurt W.

LaBarge, Marabeth S.LaBarge, Marabeth S.

Kuczkowski, Robert L.Kuczkowski, Robert L.

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Article abstract of DOI:10.1039/ft9918702689

The microwave spectra of eight isotopic species of pivalaldehyde <(CH3)3CCHO> have been studied in the frequency region 9-40 GHz.The zero-point average skeletal structure has been derived to be: r = 1.206(6) Angstroem, r = 1.130(5) Angstroem, r = 1.516(7) Angstroem, r = r = 1.537(2) Angstroem, <*>C(1)C(2)C(3) = 110.5(4) deg, <*>C(1)C(2)C(4),(5) = 107.4(3) deg, proj.<*>C(4),(5)C(2)C(1) = 120.78(4) deg, <*>CCO = 126.0(5) deg and <*>CCH(1) = 113.0(3) deg.The tert-butyl group is found to be tilted 2 deg away from the C=O bond.Accurate Stark effect measurements have been performed on the main species, (CH3)3CCDO and (CD3)3CCHO.The ground-state dipole moment of (CH3)3CCHO was determined as μs = 2.618(5) D and μb = 0.728(2) D giving μtotal = 2.717(5) D at an angle of 13.6 deg to the C=O bond.

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