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Study of Nα-benzoyl-L-argininate ethyl ester chloride, a model compound for poly(ester amide) precursors: X-ray diffraction, infrared and Raman spectroscopies, and quantum chemistry calculations
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10.1063/1.3565966
/content/aip/journal/jcp/134/12/10.1063/1.3565966
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/12/10.1063/1.3565966

Figures

Image of Scheme 1.
Scheme 1.
Image of FIG. 1.
FIG. 1.

Different theoretical models used in the simulation of the structural and spectroscopic properties of Nα-Benzoyl-L-Argininate Ethyl Ester Chloride (BAEEH+·Cl): (a) B3LYP/6-31++G(d,p) calculations of isolated BAEEH+ in vacuo, (b) B3LYP/6-31++G(d,p) calculations of a BAEEH+(H2O)5 complex in vacuo, and (c) CPMD calculations under periodic boundary conditions of a BAEEH+·Cl crystal. The three theoretical models were established from the x-ray crystallographic data.

Image of FIG. 2.
FIG. 2.

ORTEP diagram of BAEEH+·Cl. The ellipsoids were drawn at the 30% probability level for clarity reasons. The alternative conformations of the ethyl groups are shown. Black and dashed lines are used for the minor and major components, respectively.

Image of FIG. 3.
FIG. 3.

H-bond network of BAEEH+·Cl determined by x-ray diffraction. Disordered atoms and H atoms not involved in H-bonding were omitted for clarity reasons.

Image of FIG. 4.
FIG. 4.

One layer of bonded ions through H-bonds.

Image of FIG. 5.
FIG. 5.

(a) Bond length, (b) valence angle, and (c) torsion angle differences between experimental (x ray) and computed data from different models for conformer A (case referred to geometrical parameters not involving hydrogen atoms; see Fig. 2 for atom labeling).

Image of FIG. 6.
FIG. 6.

FT-IR (top) and Raman (bottom) experimental spectra of solid BAEEH+·Cl recorded at room temperature (a); B3LYP/6-31++G(d,p) simulated spectra in vacuo of BAEEH+ (b) and BAEEH+(H2O)5 complex (c) (calculated wavenumbers were scaled by a factor of 0.965; bands due to water were excluded for clarity); and vibrational frequencies from the solid-state model (d) (intensities are not provided by the CPMD code). The features indicated by arrows correspond to the following: : (νNH2 as.)Guan; : νNHGuan; : (νNH2 s.)Guan; : νNHAmide; : νCHRing; : νCH; : νC=OEster; : νC=OAmide; : δNHGuan; : νC–CRing; : δNHAmide, νC–NAmide; : νC–O–CEster as.; : ρNHGuan; : ρCHRing.

Tables

Generic image for table
Table I.

X-ray and calculated (PBC geometry optimization) data on the hydrogen-bonding related geometric parameters in the crystal of BAEEH+·Cl (D: donor; A: acceptor). See Fig. 2 for atom numbering.

Generic image for table
Table II.

Observed IR data for BAEEH+·Cl (polycrystalline sample pressed in a KBr pellet). The observed Raman data for BAEEH+·Cl (pellet of neat polycrystalline sample) are presented in parentheses.

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/content/aip/journal/jcp/134/12/10.1063/1.3565966
2011-03-24
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Study of Nα-benzoyl-L-argininate ethyl ester chloride, a model compound for poly(ester amide) precursors: X-ray diffraction, infrared and Raman spectroscopies, and quantum chemistry calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/12/10.1063/1.3565966
10.1063/1.3565966
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