Combined effect of linear and nonlinear nonspecific solvation on the position of the vibrational bands of an amino group of substituents of N-methyl phthalimide

Bakhshiev, N. G.

doi:10.1364/jot.66.000614

Cited by 6 publications

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“…In most cases the value of a/a 3 is unknown. Only for phtalimide and stilbene derivatives it was experimentally found that the values of a/a 3 range from 0.41 to 0.62 [3] and from 0.53 to 0.68 [38], respectively. The comparison of the excited state dipole moments m e determined for experimental values of a/a 3 and for a/a 3 = 1/2 is presented in Table 3.…”

Section: Application Of Different Solvent Parameters For the Determinmentioning

confidence: 99%

“…This led to the fact that some later authors [24][25][26][27][28] regard expressions (15) and (16) together with (25) and (26) as derived originally in [23]. Generally, when dipole moments m m e and m m g are not parallel to each other but form an angle j, the use of (18) and (19) leads to [8,32] (34) (35) Assuming that the symmetry of the investigated solute molecule remains unchanged upon electronic transition, and the ground and excited state dipole moments are parallel, based on (18) and (19) one obtains (36) (37) or by dividing (37) by (36): (38) The parameters m 1 and m 2 occurring in (15) and (16) for the difference ñ A -ñ F and the sum ñ A + ñ F of the wavenumbers, which are linear functions of the solvent polarity parameters f (e, n) and j (e, n), can be determined from the slopes of the straight lines. Only two of the four parameters m 1 , m 2 , m A , and m F are independent.…”

Section: Theoretical Basismentioning

confidence: 99%

“…The effect of the solutes shape on the determined dipole moments m e and the validity of the assumptions a/a 3 = 1/2 [3,8] made in most theories devoted to the solvent effect on the absorption and fluorescence spectra of solutes is studied.…”

Section: Introductionmentioning

confidence: 99%

“…Most theories [4][5][6][7][8][9][10] of the solvent effect on the location of the absorption, ñ A , and fluorescence, ñ F , bands lead, in spite of different assumptions, to similar expressions for the ñ A -ñ F and ñ A + ñ F (see (15) and (16)) with the difference, however, that the applied solvent polarity parameters f (e, n) and j (e, n) differ significantly. The discussed solvatochromic method of dipole moment (m e ) determination in the first singlet excited state S 1 is based on the position change of the absorption and fluorescence bands caused by an internal electric field (Onsager model).…”

Section: Introductionmentioning

confidence: 99%

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On the Estimation of Excited-State Dipole Moments from Solvatochromic Shifts of Absorption and Fluorescence Spectra

Kawski

2002

Zeitschrift Für Naturforschung A

253

102

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The effect of the solvent polarity parameters f (e, n) and j (e, n) appearing in solvatochromic theories, and the effect of the molecular shape of the Onsager cavity (sphere, ellipsoid of revolution) on the determined electric dipole moments m e in the singlet excited state are studied. It is found that the shape of the solute does not exhibit a significant effect on the determined values of m e , but only on the solvent parameters f (e, n) and j (e, n) as well as on the Onsager radius a. Passing from a sphere to an ellipsoid leads to such a change in the scale that induces a proportional change in the slope coefficients m 1 and m 2 . Also the effect of a/a 3 (a and a are the mean isotropic polarizability of the solute and the Onsager cavity radius in a homogeneous dielectric, respectively) on the determined values of m e has been studied, and it is found that the assumption a/a 3 = 1/2 is valid in many cases.

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Section: Application Of Different Solvent Parameters For the Determinmentioning

confidence: 99%

Section: Theoretical Basismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

On the Estimation of Excited-State Dipole Moments from Solvatochromic Shifts of Absorption and Fluorescence Spectra

Kawski

2002

Zeitschrift Für Naturforschung A

253

102

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“…Numerous methods for describing solvatochromism in terms of solvent characteristics based on the Onsager description of nonspecific electrostatic solute–solvent interactions have been proposed to estimate the ground and excited state dipole moments. [ 21–29 ]…”

Section: Introductionmentioning

confidence: 99%

New solvatochromic complexes of 1,2‐bis[(5,6‐diphenyl‐1,2,4‐triazin3‐yl)hydrazinylidene‐methyl]benzene: Synthesis, spectroscopic, biological, docking, and theoretical studies

Samy

Taha

Omar

2021

Applied Organom Chemis

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A new bistriazine hydrazone ligand (H2L; H2BDTB) is derived from 5,6‐diphenyl‐1,2,4‐triazine‐3‐ylhydrazine (DTH) with o‐phthalaldehyde in ratio (2:1). The Fe(III), Co(II), Ni(II), Cu(II), and Th(IV) complexes (1–5), as well as the Co(II) complex (6) (prepared in the presence of cetyltrimethylammonium bromide [CTAB]), are synthesized. They are characterized by elemental analyses, spectral (ultraviolet–visible [UV–Vis], infrared [IR], mass, 1H NMR, and electron spin resonance [ESR]), magnetic susceptibility, molar conductivity, and thermal gravimetric analysis (TGA) measurements; and morphological structures are scanned by electron microscopy (SEM) that showed rod shape, irregular bulk sheets, and fused aggregated clusters for free ligand, Co(II) complexes (2 and 6), respectively. Moreover, cobalt(II) complex (6) exhibited an octahedral geometry; however, cobalt(II) complex (2) showed square planar geometry as deduced from magnetic moment and UV–Vis measurements. Fluorescence spectra for ligand and its Fe(III) and Th(IV) complexes have been measured in different solvents to investigate their solvatochromic behavior that used to estimate dipole moments either in ground and excited states. The antimicrobial and antitumor activities of free ligand and its complexes were investigated, in addition to molecular docking studies using MOE 2014.0901 software (PDB. I.D.3ce3). The data showed that Co(II) complex (6) can be nominated as one of the most powerful antitumor. The theoretical calculation for bistriazine ligand and its complexes were performed using DFT and PM3, and the data are correlated with the experimental results.

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New nickel (II), cobalt (III), and iron (III) complexes with N′‐[(2‐aminochromon‐3‐yl)methylidene]benzohydrazide: Synthesis, characterization, solvatochromic shift, dipole moment, and DFT calculations

Adly

Taha

Ibrahim

2022

Applied Organom Chemis

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New Ni (II), Co (III), and Fe (III) complexes of hydrazone (HL) derived from 2‐aminochromone‐3‐carboxaldehyde with benzoyl hydrazine were synthesized and characterized by elemental analyses, spectral (UV–Vis, IR, Mass, 1H, and 13C‐NMR) data, as well as magnetic susceptibility, molar conductivity measurements, and thermal gravimetric analysis (TGA). The ligand behaves as monobasic with ONO donor sites, forming square planar geometry with Ni (II) and octahedral geometries with both Co (III) and Fe (III) complexes. Solvent effects on the absorption and fluorescence spectra of the prepared complexes were investigated in 11 different solvents with diverse polarities. Lippert–Mataga, Bakhshiev, Kawski–Chamma–Viallet, and Reichardt‐solvatochromic methods were applied to estimate the dipole moments of the ground and excited state (μg and μe). Multiple linear regression analysis was useful to specify the extent of specific and nonspecific solute–solvent interactions using Kamlet–Taft and Catalan solvatochromic models. The Stoke's shifts of complexes were mainly controlled by the polarity/polarizability parameter of the solvent. Density function theory (DFT) at B3LYP/6‐311G(d,p) level engaged in the Gaussian 09 program was carried out to optimize the structures of the ligand and its complexes. Structural parameters data are correlated with the experimental data. Also, using Coats–Redfern techniques, the kinetic parameters were calculated for each thermal degradation stage of metal complexes. Finally, in vitro bioassays of the ligand and its complexes against Gram‐negative, Gram‐positive bacteria and the fungus strain were tested for these compounds with good results.

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Combined effect of linear and nonlinear nonspecific solvation on the position of the vibrational bands of an amino group of substituents of N-methyl phthalimide

Cited by 6 publications

References 0 publications

On the Estimation of Excited-State Dipole Moments from Solvatochromic Shifts of Absorption and Fluorescence Spectra

On the Estimation of Excited-State Dipole Moments from Solvatochromic Shifts of Absorption and Fluorescence Spectra

New solvatochromic complexes of 1,2‐bis[(5,6‐diphenyl‐1,2,4‐triazin3‐yl)hydrazinylidene‐methyl]benzene: Synthesis, spectroscopic, biological, docking, and theoretical studies

New nickel (II), cobalt (III), and iron (III) complexes with N′‐[(2‐aminochromon‐3‐yl)methylidene]benzohydrazide: Synthesis, characterization, solvatochromic shift, dipole moment, and DFT calculations

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