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Orientation of the chemical shielding anisotropy tensor of the carbonate carbon in diphenyl carbonate and its consequences for NMR studies on polycarbonate

Orientation of the chemical shielding anisotropy tensor of the carbonate carbon in diphenyl carbonate and its consequences for NMR studies on polycarbonate
Orientation of the chemical shielding anisotropy tensor of the carbonate carbon in diphenyl carbonate and its consequences for NMR studies on polycarbonate
The orientation of the chemical shielding anisotropy tensor of the carbonate carbon in diphenyl carbonate was determined by using solid state NMR spectroscopy. The same tensor orientation was obtained from quantum mechanical calculation based on density functional theory. The most shielded direction of the tensor is along the CO double bond. The least shielded direction is for the carbonate plane perpendicular to the CO double bond. Chemical shielding calculations in diphenyl carbonate fragments with different conformations show that the tensor orientation measured in crystalline diphenyl carbonate also applies to the carbonate groups of bisphenol A polycarbonate. However, this orientation is not identical to that assumed so far in the work on bisphenol A polycarbonate. The consequences of this incorrect assumption in previous studies are examined.
5818-5822
Robyr, P.
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Utz, M.
c84ed64c-9e89-4051-af39-d401e423891b
Gan, Z.
906a4725-3cbf-404f-a121-8ba05d6a2f79
Scheurer, C.
7b59bee3-5081-4135-9f6e-f7123dac8473
Tomaselli, M.
4009d9cd-fb22-4c9c-a141-69c79966754e
Suter, U.W.
0ff3eafa-9484-4205-9e48-a2ac3ac7713a
Ernst, R.R.
7c0b670e-247f-4e52-af52-5117ca0146e4
Robyr, P.
46b2a001-c59d-4b02-b6a8-b4e2e020e404
Utz, M.
c84ed64c-9e89-4051-af39-d401e423891b
Gan, Z.
906a4725-3cbf-404f-a121-8ba05d6a2f79
Scheurer, C.
7b59bee3-5081-4135-9f6e-f7123dac8473
Tomaselli, M.
4009d9cd-fb22-4c9c-a141-69c79966754e
Suter, U.W.
0ff3eafa-9484-4205-9e48-a2ac3ac7713a
Ernst, R.R.
7c0b670e-247f-4e52-af52-5117ca0146e4

Robyr, P., Utz, M., Gan, Z., Scheurer, C., Tomaselli, M., Suter, U.W. and Ernst, R.R. (1998) Orientation of the chemical shielding anisotropy tensor of the carbonate carbon in diphenyl carbonate and its consequences for NMR studies on polycarbonate. Macromolecules, 31 (17), 5818-5822. (doi:10.1021/ma980446o).

Record type: Article

Abstract

The orientation of the chemical shielding anisotropy tensor of the carbonate carbon in diphenyl carbonate was determined by using solid state NMR spectroscopy. The same tensor orientation was obtained from quantum mechanical calculation based on density functional theory. The most shielded direction of the tensor is along the CO double bond. The least shielded direction is for the carbonate plane perpendicular to the CO double bond. Chemical shielding calculations in diphenyl carbonate fragments with different conformations show that the tensor orientation measured in crystalline diphenyl carbonate also applies to the carbonate groups of bisphenol A polycarbonate. However, this orientation is not identical to that assumed so far in the work on bisphenol A polycarbonate. The consequences of this incorrect assumption in previous studies are examined.

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More information

Published date: 1 August 1998
Organisations: Chemistry, Faculty of Natural and Environmental Sciences, Magnetic Resonance

Identifiers

Local EPrints ID: 355597
URI: http://eprints.soton.ac.uk/id/eprint/355597
PURE UUID: 230c81e1-a1d0-4f59-944f-ee83e2d2fb59
ORCID for M. Utz: ORCID iD orcid.org/0000-0003-2274-9672

Catalogue record

Date deposited: 21 Nov 2013 14:36
Last modified: 29 Oct 2019 01:39

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