Spectroscopic, molecular structure characterizations and quantum chemical computational studies of (E)-5-(diethylamino)-2-[(2-fluorophenylimino)methyl]phenol

Albayrak, Çiğdem; Frank, René

doi:10.1016/j.molstruc.2010.09.030

Cited by 23 publications

(7 citation statements)

References 30 publications

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“…31 The energy gap between HOMO and LUMO can be reduced by increasing the conjugation. Structural modification is one way to decrease the HOMO-LUMO gap.…”

Section: Introductionmentioning

confidence: 99%

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

2013

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In this research paper, we have reported solvent effects on nonlinear optical properties of tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines. Polarizability and hyperpolarizability were calculated in the gas phase, benzene ( = 2.3), THF ( = 7.52), dichloromethane ( = 8.93), acetone ( = 21.01), methanol ( = 33.00), acetonitrile ( = 36.64), and water ( = 80.10) using density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation have shown that nonlinear optical properties significantly increased with the increase of solvent polarity. Solvent strongly affected hyperpolarizability as compared with polarizability. Nonlinear optical properties were also changed by the change of functional. Hyperpolarizability significantly changed with the change of functional as compared with polarizability. The results of this study indicate that like structural modification, polarity of the medium can significantly change the nonlinear optical properties.Résumé : Nous décrivons dans le présent article les effets du solvant sur les propriétés optiques non linéaires de complexes tétraamine ruthénium(II) de 1,10-phénanthrolines modifiées. Nous calculons la polarisabilité et l'hyperpolarisabilité en phase gazeuse, ainsi que dans le benzène ( = 2,3), le THF ( = 7,52), le dichlorométhane ( = 8,93), l'acétone ( = 21,01), le méthanol ( = 33,00), l'acétonitrile ( = 36,64) et l'eau ( = 80,10) par la méthode de la théorie de la fonctionnelle de la densité. Ces solvants couvrent une grande gamme de polarités. Les résultats des investigations théoriques montrent que les propriétés optiques non linéaires augmentent considérablement lorsque la polarité du solvant s'accroît. Le solvant affecte plus fortement l'hyperpolarisabilité que la polarisabilité. Le changement de fonctionnelle modifie aussi les propriétés optiques non linéaires. Comparativement à la polarisabilité, le changement de fonctionnelle modifie considérablement l'hyperpolarisabilité. Les résultats de l'étude indiquent que, comme la modification structurale, la polarité du milieu peut modifier appréciablement les propriétés optiques non linéaires. [Traduit par la Rédaction] Mots-clés : effets du solvant, optique non linéaire, hyperpolarisabilité, polarisabilité, DFT.

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“…31 The energy gap between HOMO and LUMO can be reduced by increasing the conjugation. Structural modification is one way to decrease the HOMO-LUMO gap.…”

Section: Introductionmentioning

confidence: 99%

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

2013

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“…A small energy gap as compared with a larger energy gap increases the polarizability of a molecule. [43] Moving from an apolar to a polar solvent, HOMO-LUMO energy gap has decreased in all systems. Polar solvents have stabilized both HOMO and LUMO level, but stabilization of LUMO was greater.…”

Section: Solvent Effects On Homo-lumo Energy Gapmentioning

confidence: 95%

“…[22] The energy gap between HOMO and LUMO can be reduced by increasing the conjugation. Structural modification is one way to decrease the HOMO-LUMO energy gap.…”

Section: Introductionmentioning

confidence: 99%

Solvent-Dependent Non-Linear Optical Properties of 5,5′-Disubstituted-2,2′-bipyridine Complexes of Ruthenium(II): A Quantum Chemical Perspective

et al. 2015

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In this research article, we reported solvent effects on non-linear optical (NLO) properties of 5,5 0 -disubstituted-2,2 0bipyridine complexes of ruthenium. The polarizability (a) and hyperpolarizability (b) were calculated in the gas phase. Benzene (e (dielectric constant) ¼ 2.3), THF (e ¼ 7.52), dichloromethane (e ¼ 8.93), acetone (e ¼ 21.01), methanol (e ¼ 33.00), and water (e ¼ 80.10) were used by density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation showed that the non-linear optical properties were significantly increased with the increase in solvent polarity. The results of this study also showed that similarly to structural modifications, polarity of the medium may play a significant role in modulating the NLO properties.

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“…and their energy difference are essential pointers which can be used to adjust and enhance the NLO properties of the molecule [40]. The band gap (Eg) is a quite essential parameter to analyze the softness, hardness and internal charge transfer (ICT) from the end-capped electron donor moiety towards the electron-acceptor groups via π-conjugated linker of the molecules [39,41,42].…”

Section: Electronic Structuresmentioning

confidence: 99%

Exploration of Nonlinear Optical Enhancement and Interesting Optical Behavior with Pyrene Moiety as the Conjugated Donor and Efficient Modification in Acceptor Moieties

Khalid

Khan

Azhar

et al. 2021

Preprint

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Herein, a series of new pyrene based hexylcyanoacetate derivatives (HPPC1-HPPC8) with A–π–D–π–D configuration were designed by end-capped modeling of non-fullerene acceptors on the structure of reference compound named dihexyl 3,3'-(pyrene-1,6-diylbis(4,1-phenylene))(2E,2'E)-bis(2-cyanoacrylate) HPPCR. Quantum chemical calculations of HPPCR and HPPC1-HPPC8 were accomplished at M06/6-31G(d, p) level. The stability of molecules due to the strongest hyper conjugative interactions in HPPCR and HPPC1-HPPC8 was estimated through NBO study. Interestingly, HOMO-LUMO band-gap of HPPC1-HPPC8 was found smaller than HPPCR which resulted in large NLO response. Among all the investigated compounds HPPC7 showed the larger NLO response due to the presence of four cyanide (CN) groups which strengthens the bridge conjugation, and its band gap was found to be 2.11eV, smaller as compared to band gap of HPPCR (3.225 eV). The absorption spectra of HPPC1-HPPC8 compounds showed maximum absorption wavelengths (483–707 nm) than HPPCR (471.764nm). The designed compounds showed high NLO response than HPPCR. Amazingly, highest amplitude of linear polarizability < α>, first hyperpolarizability (βtotal) and second hyperpolarizability < γ > for HPPC7 were achieved to be 1331.191, 200112.2 and 4.131 ×107 (a.u), respectively. NLO response showed that the HPPC1-HPPC8 might be potential candidates for NLO applications.

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Spectroscopic, molecular structure characterizations and quantum chemical computational studies of (E)-5-(diethylamino)-2-[(2-fluorophenylimino)methyl]phenol

Cited by 23 publications

References 30 publications

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

Solvent-Dependent Non-Linear Optical Properties of 5,5′-Disubstituted-2,2′-bipyridine Complexes of Ruthenium(II): A Quantum Chemical Perspective

Exploration of Nonlinear Optical Enhancement and Interesting Optical Behavior with Pyrene Moiety as the Conjugated Donor and Efficient Modification in Acceptor Moieties

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