%0 Journal Article %1 WOS:000529345400025 %A Nogueira, C E S %A de Oliveira, Mauro M %A Teixeira, Alexandre M R %A Bandeira, Paulo N %A dos Santos, Helcio S %A Ayala, Alejandro Pedro %A Bezerra, Beatriz P %A Barreto, Antonio C H %A Freire, Paulo T C %C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS %D 2020 %I ELSEVIER %J JOURNAL OF MOLECULAR STRUCTURE %K Single Vibrational X-ray crystal; diffraction; monohydrate; spectra} {Chalcone %R 10.1016/j.molstruc.2020.128141 %T Crystal structure, FT-Raman and FTIR spectra and DFT calculations of chalcone (2E)-1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one monohydrate %V 1212 %X In this work we present a study of the structural and vibrational properties of the chalcone (2E)-1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one monohydrate, C13H11O2N center dot H2O, a strong candidate for fluorescent probes, luminescent materials and optoelectronic devices. The crystalline structure of this chalcone monohydrate was determined at 273 K using single-crystal X-ray diffraction. The Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) and Fourier Transform-Raman (FT-Raman) spectra of the crystal were recorded at room temperature in the regions 600-4000 cm(-1) and 40-4000 cm(-1), respectively. Vibrational wavenumbers were predicted using Density Functional Theory (DFT) calculations with B3LYP exchange-correlation functional with the B3LYP functional and 6-31G(d) basis set. A comparison with experimental spectra using a hydrated model allowed us to assign all of the normal modes of this crystal. Additionally, we report the UV-Vis spectra and the Hirshfeld surface analysis of the AFPO crystal. (C) 2020 Elsevier B.V. All rights reserved.

@article{WOS:000529345400025, abstract = {In this work we present a study of the structural and vibrational properties of the chalcone (2E)-1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one monohydrate, C13H11O2N center dot H2O, a strong candidate for fluorescent probes, luminescent materials and optoelectronic devices. The crystalline structure of this chalcone monohydrate was determined at 273 K using single-crystal X-ray diffraction. The Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) and Fourier Transform-Raman (FT-Raman) spectra of the crystal were recorded at room temperature in the regions 600-4000 cm(-1) and 40-4000 cm(-1), respectively. Vibrational wavenumbers were predicted using Density Functional Theory (DFT) calculations with B3LYP exchange-correlation functional with the B3LYP functional and 6-31G(d) basis set. A comparison with experimental spectra using a hydrated model allowed us to assign all of the normal modes of this crystal. Additionally, we report the UV-Vis spectra and the Hirshfeld surface analysis of the AFPO crystal. (C) 2020 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS}, author = {Nogueira, C E S and de Oliveira, Mauro M and Teixeira, Alexandre M R and Bandeira, Paulo N and dos Santos, Helcio S and Ayala, Alejandro Pedro and Bezerra, Beatriz P and Barreto, Antonio C H and Freire, Paulo T C}, biburl = {https://www.bibsonomy.org/bibtex/201ba8403794e17ce5d83cc2c62363d87/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2020.128141}, interhash = {06f23c35a3a149e07926b07b9b9473e7}, intrahash = {01ba8403794e17ce5d83cc2c62363d87}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {Single Vibrational X-ray crystal; diffraction; monohydrate; spectra} {Chalcone}, note = {7th Inorganic Chemistry Congress, Corum, TURKEY, JUN 19-22, 2019}, publisher = {ELSEVIER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Crystal structure, FT-Raman and FTIR spectra and DFT calculations of chalcone (2E)-1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one monohydrate}, tppubtype = {article}, volume = 1212, year = 2020 }