Crystal structure, solvatochromism and estimation of ground and excited state dipole moments of an allyl arm containing Schiff base: Experimental and theoretical calculations

Gandhimathi, S.; Balakrishnan, Chithiraivel; Venkataraman, Ramya; Neelakantan, M.A.

doi:10.1016/j.molliq.2016.02.097

Cited by 16 publications

(6 citation statements)

References 39 publications

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“…Furthermore the electrostatic attraction contributing to adsorption and bonding has been verified by experiments and simulation analysis 36 . Thus, the electrostatic potential of bulk surface and microfacet was calculated carefully as showed in Fig.…”

Section: Resultsmentioning

confidence: 81%

“…According to frontier molecular orbital theory 34 , 36 , electron transfer can smoothly proceed between the highest occupied molecular orbital (HOMO) of a reducibility material and the lowest unoccupied molecular orbital (LUMO) of oxidability because these orbitals possess the same symmetry and the frontier molecular orbital of these species shares the maximum overlap. MnO 2 is an excellent oxidant in catalytic reaction 8 .…”

Section: Resultsmentioning

confidence: 99%

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Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research

Zhao

Zheng

et al. 2021

Sci Rep

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The contribution of defect structure to the catalytic property of α-MnO2 nanorod still keeps mysterious right now. Using microfacet models representing defect structure and bulk models with high Miller index, several parameters, such as cohesive energy, surface energy, density of state, electrostatic potential, et al., have been used to investigate the internal mechanism of their chemical activities by first-principles calculation. The results show that the trend in surface energies of microfacet models follows as Esurface[(112 × 211)] > Esurface[(110 × 211)] > Esurface[(100 × 211)] > Esurface[(111 × 211)] > Esurface[(112 × 112)] > Esurface[(111 × 112)], wherein all of them are larger than that of bulk models. So the chemical activity of defect structure is much more powerful than that of bulk surface. Deep researches on electronic structure show that the excellent chemical activity of microfacet structure has larger value in dipole moments and electrostatic potential than that of bulk surface layer. And the microfacet models possess much more peaks of valent electrons in deformantion electronic density and molecular orbital. Density of state indicates that the excellent chemical activity of defect structure comes from their proper hybridization in p and d orbitals.

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Section: Resultsmentioning

confidence: 81%

Section: Resultsmentioning

confidence: 99%

Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research

Zhao

Zheng

et al. 2021

Sci Rep

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“…In here, B0, B1, B2, BN are coefficients, and Y is the dependent variable, X1, X2, ..., Xi are independent variables [32]. An application field of regression analysis used in mathematical and statistical fields is molecular science.…”

Section: Linear Solvation Energy Relationship (Lser) Methodsmentioning

confidence: 99%

Synthesis, solvatochromism, electronic structure and nonlinear optic properties of quinolin-8-yl 2-hydroxybenzoate

Gümüş

Sıdır

et al. 2018

Maced. J. Chem. Chem. Eng.

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Quinolin-8-yl-2-hydroxybenzoate (abbreviated as QHB) was synthesized and investigated both experimentally and theoretically to obtain its physical and electronic properties. The electronic structure and spectral behavior have been determined by using UV-vis absorption and fluorescence spectra in different 11 polarity solvent medium. The absorption band observed at 306 nm-308 nm is found to having mix of π-π* and n-π* electronic transitions due to its geometrical structure in the solution phase. Solvatochromism of QHB is investigated by using Kamlet-Taft and Catalan methods based on the linear solvation energy relationships (LSER). Kamlet-Taft solvatochromic model indicates that spectral shifts of absorption and fluorescence spectra are effectively controlled by dispersion-polarization forces which describe the non-specific interactions. Solvatochromic model of Catalan designates that solute-solvent interaction is governed by solvent polarity in the absorption spectra and by solvent acidity in the fluorescence spectra. Non-specific interactions have greater effect on fluorescence spectra compared to absorption spectra. Computational calculations were performed by the application of B3LYP/6-311+(d,p) level of theory. Conformational analysis is performed for QHB and five staggered conformers are observed on torsional potential energy surfaces. Accordingly, the most stable conformer is found as involving intra-molecular hydrogen bonding. The geometry of the other conformers indicates that the absence of hydrogen bonding gives rise to relatively higher energy. Frontier molecular orbitals (HOMO, LUMO) and non-linear optical (NLO) parameters have been calculated by B3LYP/6-311+(d,p) level of theory. Theoretical UV spectra both in gas and solution phases have also been investigated by TDDFT-CAM-B3LYP/6-311+(d,p) level of theory.

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“…Molecular electrostatic potential (MEP) maps assigns electrostatic potential on each atom of the molecule. This phenomenon correlates with dipole moment, electronegativity and partial charges, 35 and makes it possible to identify reactive sites of a molecule toward nucleophiles and electrophiles. One can also see how charge distribution of the molecule can affect inter-and intramolecular interactions.…”

Section: Frontier Molecular Orbitals and Photophysical Properties Of The Moleculementioning

confidence: 98%

Synthesis, structural elucidation, intramolecular hydrogen bonding and DFT studies of quinoline-chalcone-chromene hybrids

Thungatha¹,

Alapour²,

Koorbanally³

2020

Arkivoc

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Eight hydroxyquinoline-chromene chalcones, of which six were new, were synthesized using the Vilsmeier-Haack reaction and Claisen-Schmidt condensation. These contain either mono or dichromene functionality. The hydroxyl proton chemical shift of both types of compounds at varying temperature indicated weakened hydrogen bonds with an increase in temperature, however there was no significant difference to the slopes of the OH chemical shift curves (3.4 x10 -3 for the 2-methoxychromene derivative and 3.1 x10 -3 for the 6methoxydichromene derivative. Potential energy scans of these two compounds were obtained using B3LYP/6-311 G level theory in the gas phase, and showed the enol form to be most stable for both molecules and that the energy barrier to make proton transfer possible is 5.076 and 3.989 Kcal mol -1 for the 2methoxychromene and 6-methoxydichromene derivatives respectively.

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Crystal structure, solvatochromism and estimation of ground and excited state dipole moments of an allyl arm containing Schiff base: Experimental and theoretical calculations

Cited by 16 publications

References 39 publications

Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research

Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research

Synthesis, solvatochromism, electronic structure and nonlinear optic properties of quinolin-8-yl 2-hydroxybenzoate

Synthesis, structural elucidation, intramolecular hydrogen bonding and DFT studies of quinoline-chalcone-chromene hybrids

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