Please use this identifier to cite or link to this item:
Title: 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
Authors: Fonseca, A. C. 
Jarmelo, S. 
Silva, M. Ramos 
Beja, A. M. Matos 
Fausto, R. 
Gil, M. H. 
Simões, P. N. 
Issue Date: Apr-2011
Publisher: American Institute of Physics
Serial title, monograph or event: Journal of Chemical Physics
Volume: 134
Abstract: Poly(ester amide)s (PEAs) are lacking in structural and spectroscopic information. This paper reports a structural and spectroscopic characterization of Nα-benzoyl-L-argininate ethyl ester chloride (BAEEH+·Cl−), an important amino acid derivative and an adequate PEAs’ model compound. Crystals of BAEEH+·Cl− obtained by slow evaporation in an ethanol/water mixture were studied by different complementary techniques. X-ray analysis shows that BAEEH+·Cl− crystallizes in the chiral space group P21. There are two symmetry independent cations (and anions) in the unit cell. The two cations have different conformations: in one of them, the angle between the least-squares planes of the phenyl ring and the guanidyl group is 5.1(2)º, and in the other the corresponding angle is 13.3(2)º. There is an extensive network of H-bonds that assembles the ions in layers parallel to the ab plane. Experimental FT-IR and Raman spectra of BAEEH+·Cl− were recorded at room temperature in the 3750–600 cm−1 and 3380–100 cm−1 regions, respectively, and fully assigned. Both structural and spectroscopic analysis were supported by quantum chemistry calculations based on different models (in vacuo and solid-state DFT simulations).
DOI: 10.1063/1.3565966
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
J.Chem.Phys., 134 (2011) 124505.pdf1.25 MBAdobe PDFView/Open
Show full item record


checked on Feb 18, 2020

Citations 10

checked on Jul 2, 2022

Page view(s)

checked on Jul 21, 2022


checked on Jul 21, 2022

Google ScholarTM




Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.