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Study of Nα-benzoyl-L-argininate ethyl ester chloride, a model compound for pol...
Fonseca, A. C.; Jarmelo, S.; Silva, M. Ramos; Beja, A. M. Matos; Fausto, R.; Gil, M. H.; Simões, P. N.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 technique...
Crystal and Molecular Structure of dl-Serine Hydrochloride Studied by X-Ray Dif...
Jarmelo, S.; Reva, I.; Rozenberg, M.; Silva, M. Ramos; Beja, A. M. Matos; Fausto, R.The structure of dl-serine·HCl was studied by three complementary techniques. Experimental Fourier transform infrared (FT-IR) spectra of pure NH/OH polycrystalline dl-serine·HCl [HO−CH2−CH(NH3+)−COOH·Cl−] and the respective deuterated derivatives [ND/ODAlcohol/Acid (<10% and ca. 60% D)] were recorded in the region 4000−400 cm−1 in the temperature range 300−10 K and interpreted. The assignments were confirmed by...
The Chapman-type rearrangement in pseudosaccharins: The case of 3-(methoxy)-1,2...
Kaczor, A.; Proniewicz, L.M.; Almeida, R.; Gómez-Zavaglia, A.; Cristiano, M.L.S.; Beja, A.M. Matos; Silva, M. Ramos; Fausto, R.The thermal Chapman-type rearrangement of the pseudosaccharin 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (MBID) into 2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (MBIOD) was investigated on the basis of computational models and knowledge of the structure of the reactant and product in the isolated and solid phases. X-ray diffraction was used to obtain the structure of the substrate in the crystalline phas...
Crystal and Molecular Structure of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: ...
Simões, P. N.; Pedroso, L. M.; Beja, A. M. Matos; Silva, M. Ramos; MacLean, Elizabeth; Portugal, A. A.This paper provides an overview of recent progress on structural data on the title compound. Theoretical work based on quantum mechanical calculations was performed to gain some understanding on the heterocyclic tautomerism potentially exhibited by the compound. The computational studies encompassed a wide range of tautomers/conformers, allowing the determination of the most probable molecular structure. In the...
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