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

Jiang, Z-T, Liesegang, J., James, B.D., Skelton, B.W. and White, A.H. (1996) Atomic charges and structures of some hydrogen bonded substituted anilinium chloride systems: Correlation with XPS. Journal of Physics and Chemistry of Solids, 57 (4). pp. 397-404.

Link to Published Version: http://dx.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.

Publication Type: Journal Article
Publisher: Elsevier
Copyright: 1996 Elsevier Science Ltd
URI: http://researchrepository.murdoch.edu.au/id/eprint/5193
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