Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives
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| Format: | Artículo científico |
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Universidad Nacional de Colombia
2020
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| _version_ | 1876470730576625664 |
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| author | João Victor B. Soares |
| author_facet | João Victor B. Soares |
| contents | Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives João Victor B. Soares Clodoaldo Valverde André D. da Silva Bruno V. Luz Daniel Junior A. dos Santos Elisa G. B. Carvalho Yara Cecília M. Oliveira Hamilton B. Napolitano Basílio Baseia Francisco A. P. Osório Química DMSO solvent acetone First and second hyperpolarizabilities The use of organic as nonlinear optical materials has been intensively explored in the recent years due to the ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups. In the present work, the linear and nonlinear properties of two chalcones derivatives (E)-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (4MP3P) and (E)-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (4NP3P), that differ by the substituent position at the phenyl ring, were studied in the presence of protic and aprotic solvents simulated by the Polarizable Continuum Model (PCM) at DFT/B3LYP/6-311+G(d) level. The static and dynamic (1064 nm) molecular parameters as the dipole moment, linear polarizability, first and second hyperpolarizabilities were studied as function of the solvent dielectric constant value. The geometrical behavior as the chemical bond angles, torsion angles, and partial charges distribution of the compounds were studied, including calculations of gap energies in various solvents. The obtained results revealed that the substituent change of CH3 (4MP3P) to NO2 (4NP3P) benefits the nonlinear optical properties of the compounds in the presence of the solvent media, the absolute values of the parallel first hyperpolarizability were the ones that present the greater variation. 2020 artículo científico 0120-2804 https://www.redalyc.org/articulo.oa?id=309062774005 https://www.redalyc.org/journal/3090/309062774005/ https://www.redalyc.org/journal/3090/309062774005/html/ https://www.redalyc.org/journal/3090/309062774005/309062774005.epub https://www.redalyc.org/journal/3090/309062774005/movil en http://www.redalyc.org/revista.oa?id=3090 Revista Colombiana de Química application/pdf Universidad Nacional de Colombia Revista Colombiana de Química (Colombia) Num.1 Vol.49 |
| format | Artículo científico |
| id | redalyc_309062774005 |
| institution | Redalyc |
| language | en |
| publishDate | 2020 |
| publisher | Universidad Nacional de Colombia |
| spellingShingle | Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives João Victor B. Soares Química DMSO solvent acetone First and second hyperpolarizabilities Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives João Victor B. Soares Clodoaldo Valverde André D. da Silva Bruno V. Luz Daniel Junior A. dos Santos Elisa G. B. Carvalho Yara Cecília M. Oliveira Hamilton B. Napolitano Basílio Baseia Francisco A. P. Osório Química DMSO solvent acetone First and second hyperpolarizabilities The use of organic as nonlinear optical materials has been intensively explored in the recent years due to the ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups. In the present work, the linear and nonlinear properties of two chalcones derivatives (E)-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (4MP3P) and (E)-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (4NP3P), that differ by the substituent position at the phenyl ring, were studied in the presence of protic and aprotic solvents simulated by the Polarizable Continuum Model (PCM) at DFT/B3LYP/6-311+G(d) level. The static and dynamic (1064 nm) molecular parameters as the dipole moment, linear polarizability, first and second hyperpolarizabilities were studied as function of the solvent dielectric constant value. The geometrical behavior as the chemical bond angles, torsion angles, and partial charges distribution of the compounds were studied, including calculations of gap energies in various solvents. The obtained results revealed that the substituent change of CH3 (4MP3P) to NO2 (4NP3P) benefits the nonlinear optical properties of the compounds in the presence of the solvent media, the absolute values of the parallel first hyperpolarizability were the ones that present the greater variation. 2020 artículo científico 0120-2804 https://www.redalyc.org/articulo.oa?id=309062774005 https://www.redalyc.org/journal/3090/309062774005/ https://www.redalyc.org/journal/3090/309062774005/html/ https://www.redalyc.org/journal/3090/309062774005/309062774005.epub https://www.redalyc.org/journal/3090/309062774005/movil en http://www.redalyc.org/revista.oa?id=3090 Revista Colombiana de Química application/pdf Universidad Nacional de Colombia Revista Colombiana de Química (Colombia) Num.1 Vol.49 |
| title | Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives |
| topic | Química DMSO solvent acetone First and second hyperpolarizabilities |
| url | https://www.redalyc.org/articulo.oa?id=309062774005 https://www.redalyc.org/journal/3090/309062774005/ https://www.redalyc.org/journal/3090/309062774005/html/ https://www.redalyc.org/journal/3090/309062774005/309062774005.epub https://www.redalyc.org/journal/3090/309062774005/movil |