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Experimental Charge Density of α-Glycine at 23 K

Destro, Riccardo and Roversi, Pietro and Barzaghi, Mario and Marsh, Richard E. (2000) Experimental Charge Density of α-Glycine at 23 K. Journal of Physical Chemistry A, 104 (5). pp. 1047-1054. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170131-081711532

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Abstract

The electrostatic properties of crystals of α-glycine have been obtained from extensive X-ray diffraction data collected at approximately 23 K and carefully processed, including corrections for scan truncation losses, anisotropic extinction, and multiple reflection. From a multipole parameterization of the X-ray intensities we have obtained an unusually precise - and we are confident, accurate - model of the total electron distribution in the crystal including the topological features, atom and group charges, the dipole moment for the glycine zwitterion, electrostatic potentials, electric field gradients at the nucleii of the three hydrogen atoms of the ammonium group, and intermolecular electrostatic energies within the crystal. We have also calculated the total interaction energies involving the six distinct types of intermolecular pairings and examined these energies in terms of the molecular arrangement.


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http://dx.doi.org/10.1021/jp993505oDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp993505oPublisherArticle
http://pubs.acs.org/doi/suppl/10.1021/jp993505oPublisherSupporting Information
Additional Information:© 2000 American Chemical Society. Received: September 30, 1999. Support of this work by the Italian MURST (ex 40%) is gratefully acknowledged by one of us (R.D.).
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Ministero dell'Istruzione, dell'Università e della Ricerca (MIUR)UNSPECIFIED
Issue or Number:5
Record Number:CaltechAUTHORS:20170131-081711532
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170131-081711532
Official Citation:Experimental Charge Density of α-Glycine at 23 K Riccardo Destro, Pietro Roversi, Mario Barzaghi, and Richard E. Marsh The Journal of Physical Chemistry A 2000 104 (5), 1047-1054 DOI: 10.1021/jp993505o
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73847
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:31 Jan 2017 17:51
Last Modified:03 Oct 2019 16:32

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