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An analysis of the NEXAFS spectra of a molecular crystal: -glycine
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10.1063/1.3462243
/content/aip/journal/jcp/133/4/10.1063/1.3462243
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/4/10.1063/1.3462243
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) is an image of two units of the most stable crystal structure of glycine, with oxygen in red, carbon in pale blue, nitrogen in blue, and hydrogen in teal. Several hydrogen bonds are visible as black dotted lines between the amine group and the carboxylate group. The unit cell is shown. (b) is the structure of an individual zwitterionic glycine molecule.

Image of FIG. 2.
FIG. 2.

(a) is a histogram of carbon-carbon-nitrogen-hydrogen dihedral angle for glycine as a function of temperature. As temperature increases, the spread in values increases. There are three major peaks at every temperature because the amine group has three hydrogen atoms. (b) is a histogram of nitrogen-carbon-carbon-oxygen dihedral angle for glycine as a function of temperature. As temperature increases, the spread in values increases. There are two major peaks at every temperature because the carboxylate group has two oxygen atoms.

Image of FIG. 3.
FIG. 3.

The calculated spectra of solid glycine at various temperatures ranging from 0 to 450 K at the nitrogen K-edge. For all temperatures besides 0 K, the shaded region represents one standard deviation. The spectra are compared with a room temperature spectrum from the literature (see text). Spectra are offset for clarity

Image of FIG. 4.
FIG. 4.

Individual calculated nitrogen K-edge NEXAFS spectra plotted as a function of carbon-carbon-nitrogen-hydrogen dihedral angle for the angle found between 0° and 120° at 300 K.

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/content/aip/journal/jcp/133/4/10.1063/1.3462243
2010-07-27
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An analysis of the NEXAFS spectra of a molecular crystal: α-glycine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/4/10.1063/1.3462243
10.1063/1.3462243
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