Atomic charges and structures of some hydrogen bonded substituted anilinium chloride systems: Correlation with XPS

Z-T Jiang; J. Liesegang; B.D. James; B.W. Skelton; A.H. White

doi:10.1016/0022-3697(95)00266-9

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Atomic charges and structures of some hydrogen bonded substituted anilinium chloride systems: Correlation with XPS

Journal article

Peer reviewed

Atomic charges and structures of some hydrogen bonded substituted anilinium chloride systems: Correlation with XPS

Z-T Jiang, J. Liesegang, B.D. James, B.W. Skelton and A.H. White

Journal of Physics and Chemistry of Solids, Vol.57(4), pp.397-404

1996

DOI: https://doi.org/10.1016/0022-3697(95)00266-9

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Abstract

Using the MOPAC/AM1 method and employing an aggregate involving a cation with three hydrogen bonded chloride counterions, atomic charge calculations have been made on the basis of known crystal structures for the anilinium derivatives RR′C6H4NH3+Cl−, in which R = 4-CH3, R′ = H, and R = 2-CH3, R′ = 6-CH3, together with the newly determined structures which have . For I, molecular formula C7H10NClO : space group , Z = 4 with a = 0.5374 (5), b = 1.3869 (7), c = 1.0940 (8)nm, β = 97.61(7) °, R, Rw = 0.050, 0.047. For II, molecular formula C7H10ClN : space group Pca21, Z = 4 with a = 1.5767(6), b = 0.5408 (3), c = 0.8705 (4)nm, R, Rw = 0.041, 0.035. The estimated charges on the N atoms are shown to correlate with the N(1s) binding energies, determined via XPS measurements. It is also demonstrated that these charges are largely independent of substituent ring-position.

Details

Title: Atomic charges and structures of some hydrogen bonded substituted anilinium chloride systems: Correlation with XPS
Authors/Creators: Z-T Jiang (Author/Creator)
J. Liesegang (Author/Creator) - La Trobe University
B.D. James (Author/Creator) - La Trobe University
B.W. Skelton (Author/Creator) - The University of Western Australia
A.H. White (Author/Creator) - The University of Western Australia
Publication Details: Journal of Physics and Chemistry of Solids, Vol.57(4), pp.397-404
Publisher: Elsevier
Identifiers: 991005540759307891
Copyright: 1996 Elsevier Science Ltd
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration
Citation topics: 2 Chemistry; 2.22 Inorganic & Nuclear Chemistry; 2.22.14 Supramolecular Crystal Arrangements
Web Of Science research areas: Chemistry, Multidisciplinary; Physics, Condensed Matter
ESI research areas: Physics