{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T10:56:16Z","timestamp":1753872976152,"version":"3.41.2"},"reference-count":44,"publisher":"AIP Publishing","issue":"12","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2011,3,28]]},"abstract":"<jats:p>Poly(ester amide)s (PEAs) are lacking in structural and spectroscopic information. This paper reports a structural and spectroscopic characterization of N\u03b1-benzoyl-L-argininate ethyl ester chloride (BAEEH+\u00b7Cl\u2212), an important amino acid derivative and an adequate PEAs\u2019 model compound. Crystals of BAEEH+\u00b7Cl\u2212 obtained by slow evaporation in an ethanol\/water mixture were studied by different complementary techniques. X-ray analysis shows that BAEEH+\u00b7Cl\u2212 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)\u00ba, and in the other the corresponding angle is 13.3(2)\u00ba. 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+\u00b7Cl\u2212 were recorded at room temperature in the 3750\u2013600 cm\u22121 and 3380\u2013100 cm\u22121 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).<\/jats:p>","DOI":"10.1063\/1.3565966","type":"journal-article","created":{"date-parts":[[2011,3,26]],"date-time":"2011-03-26T14:22:55Z","timestamp":1301149375000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Study of N\u03b1-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"],"prefix":"10.1063","volume":"134","author":[{"given":"A. C.","family":"Fonseca","sequence":"first","affiliation":[{"name":"University of Coimbra 1 Department of Chemical Engineering, , P\u00f3lo II, Pinhal de Marrocos, Coimbra 3030-790, Portugal"}]},{"given":"S.","family":"Jarmelo","sequence":"additional","affiliation":[{"name":"University of Coimbra 1 Department of Chemical Engineering, , P\u00f3lo II, Pinhal de Marrocos, Coimbra 3030-790, Portugal"},{"name":"University of Coimbra 2 Department of Chemistry, , Coimbra 3004-535, Portugal"}]},{"given":"M. Ramos","family":"Silva","sequence":"additional","affiliation":[{"name":"University of Coimbra 3 Department of Physics, , Coimbra 3004-536, Portugal"}]},{"given":"A. M. Matos","family":"Beja","sequence":"additional","affiliation":[{"name":"University of Coimbra 3 Department of Physics, , Coimbra 3004-536, Portugal"}]},{"given":"R.","family":"Fausto","sequence":"additional","affiliation":[{"name":"University of Coimbra 2 Department of Chemistry, , Coimbra 3004-535, Portugal"}]},{"given":"M. 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