%0 Journal Article %1 WOS:000353610600007 %A de Toledo, T A %A da Silva, L E %A Teixeira, A M R %A Freire, P T C %A Pizani, P S %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2015 %I ELSEVIER SCIENCE BV %J JOURNAL OF MOLECULAR STRUCTURE %K 1, 2-dimethyl-{[} 3, 3]dioxane-4, 4-Thiadiazole; 4]thiadiazol-2-ylamino)-methylene]-2, 5-{[}(5-Ethyl-{[}1, 6-dione; DFT} FT-IR Raman acid derivative; spectroscopy; {Meldrum's %P 37-42 %R 10.1016/j.molstruc.2015.02.062 %T Characterization of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane -4,6-dione by Raman and FT-IR spectroscopy and DFT calculations %V 1091 %X In this study, the structural and vibrational properties of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane -4,6-dione, C11H13N3O4S were studied combining experimental techniques such as Raman and FT-IR spectroscopy and density functional theory (DFT) calculations. The Raman and FT-IR spectra were recorded at room conditions in the regions from 80 to 3400 cm(-1) and 400 to 4000 cm(-1), respectively. Vibrational wavenumbers were predicted using DFT calculations with the hybrid functional B3LYP and basis set 6-31G(d,p). A comparison between experimental and theoretical data is provided for the Raman and FT-IR spectra. The descriptions of the normal modes were carried by means of potential energy distribution (PED). (C) 2015 Elsevier B.V. All rights reserved.

@article{WOS:000353610600007, abstract = {In this study, the structural and vibrational properties of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane -4,6-dione, C11H13N3O4S were studied combining experimental techniques such as Raman and FT-IR spectroscopy and density functional theory (DFT) calculations. The Raman and FT-IR spectra were recorded at room conditions in the regions from 80 to 3400 cm(-1) and 400 to 4000 cm(-1), respectively. Vibrational wavenumbers were predicted using DFT calculations with the hybrid functional B3LYP and basis set 6-31G(d,p). A comparison between experimental and theoretical data is provided for the Raman and FT-IR spectra. The descriptions of the normal modes were carried by means of potential energy distribution (PED). (C) 2015 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {de Toledo, T A and da Silva, L E and Teixeira, A M R and Freire, P T C and Pizani, P S}, biburl = {https://www.bibsonomy.org/bibtex/22d9dd2ab2c99ab44a96aacc4e4e1169b/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2015.02.062}, interhash = {082ea98d6c8acb08120a30f1104b7b22}, intrahash = {2d9dd2ab2c99ab44a96aacc4e4e1169b}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {1, 2-dimethyl-{[} 3, 3]dioxane-4, 4-Thiadiazole; 4]thiadiazol-2-ylamino)-methylene]-2, 5-{[}(5-Ethyl-{[}1, 6-dione; DFT} FT-IR Raman acid derivative; spectroscopy; {Meldrum's}, pages = {37-42}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Characterization of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane -4,6-dione by Raman and FT-IR spectroscopy and DFT calculations}, tppubtype = {article}, volume = 1091, year = 2015 }