A new Schiff base, (E)-4-((4-chlorophenylimino) methyl)-2-methoxyphenol: Crystal structure, thermal behavior, solid-state fluorescence, DFT calculations and FT NMR spectral analysis

Nagapandiselvi, P.; Baby, C.

doi:10.1016/j.molstruc.2013.10.007

Cited by 19 publications

(7 citation statements)

References 38 publications

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“…The B3LYP/6-31G** level of theory combined with finite field (FF) approach have been used to calculate the first hyperpolarizability (β tot ) of the title compounds. The FF method, which has originally been developed by Kurtz et al [69] is usually applied to calculate the first hyperpolarizability of organic molecules because it provides very reliable results, consistent with experiments [68,70] and other computational approaches [71]. A static electric field (F) is applied in FF approach and the energy (E) of a molecule is given by following equation:…”

Section: Nonlinear Optical Propertiesmentioning

confidence: 99%

Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

Irfan

Chaudhry

Muhammad

et al. 2020

Materials Science-Poland

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Present investigation deals with an in depth study of three compounds including 4-(4-chlorophenyl)-8-methyl-2-oxo- 1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile (1), 4-(4-bromophenyl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinoline-3- carbonitrile (2) and 8-methyl-2-oxo-4-(thiophen-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile (3) with respect to their structural, electronic, optical and charge transport properties. The ground and excited states geometries were optimized by density functional theory (DFT) and time dependent DFT, respectively. To rationalize the adopted methodology, the calculated geometrical parameters at ground state were compared with the experimental crystal structures. Several quantum chemical insights including the analysis of frontier molecular orbitals (FMOs), total/partial density of states (T/PDOS), molecular electrostatic potentials (MEP), local and global reactivity descriptors revealed that the studied compounds would be efficient multifunctional materials. The absorption wavelengths as well as their major transitions were thoroughly studied at TD-B3LYP/6-31G** level of theory. The smaller hole reorganization energies indicate that all these compounds might show better hole transport tendency. The anionic geometry relaxation of compound 2 is larger than the cationic form which leads to higher electron reorganization energy revealing the reduction of electron charge transport as compared to the hole.

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Section: Nonlinear Optical Propertiesmentioning

confidence: 99%

Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

Irfan

Chaudhry

Muhammad

et al. 2020

Materials Science-Poland

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“…The static first hyperpolarizability ( β tot ) and its components for all systems were calculated using finite field (FF) approach at MP2/6‐31G* and B3LYP/6‐31G* levels of theory. The FF approach has been widely used to calculate the first hyperpolarizability of several molecules and it has provided very consistent results with experimental and other theoretical approaches like time‐dependent‐sum over states (TD‐SOS) methods . In FF approach, usually a static electric field ( F ) is applied and the energy ( E ) of the molecule is stated in terms of following eq.…”

Section: Computational Detailsmentioning

confidence: 99%

How does hybrid bridging core modification enhance the nonlinear optical properties in donor‐π‐acceptor configuration? A case study of dinitrophenol derivatives

et al. 2014

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This study spotlights the fundamental insights about the structure and static first hyperpolarizability (β) of a series of 2,4-dinitrophenol derivatives (1-5), which are designed by novel bridging core modifications. The central bridging core modifications show noteworthy effects to modulate the optical and nonlinear optical properties in these derivatives. The derivative systems show significantly large amplitudes of first hyperpolarizability as compared to parent system 1, which are 4, 46, 66, and 90% larger for systems 2, 3, 4, and 5, respectively, at Moller-Plesset (MP2)/6-31G* level of theory. The static first hyperpolarizability and frequency dependent coupled-perturbed Kohn-Sham first hyperpolarizability are calculated by means of MP2 and density functional theory methods and compared with respective experimental values wherever possible. Using two-level model with full-set of parameters dependence of transition energy (ΔΕ), transition dipole moment (μ(0)) as well as change in dipole moment from ground to excited state (Δμ), the origin of increase in β amplitudes is traced from the change in dipole moment from ground to excited state. The causes of change in dipole moments are further discovered through sum of Mulliken atomic charges and intermolecular charge transfer spotted in frontier molecular orbitals analysis. Additionally, analysis of conformational isomers and UV-Visible spectra has been also performed for all designed derivatives. Thus, our present investigation provides novel and explanatory insights on the chemical nature and origin of intrinsic nonlinear optical (NLO) properties of 2,4-dinitrophenol derivatives.

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Section: Introductionmentioning

confidence: 99%

“…Theoretical NMR calculations and their comparisons with experimental NMR values are as important as the experimental characterization methods and constitute one of supportive methods of characterization generally referred to by scientists in recent studies [33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49] In this study, four optically active Schiff bases, which are well known [50][51][52][53] but no theoretical studies or enzyme inhibition/activation studies were conducted, were synthesized and their inhibition and activation effects on human CA I and II enzymes were investigated. In addition, each compound was optimized by the density functional theory (DFT) method and B3LYP/6-311+G(2d,p) basis set using Gaussian 09 [54] software package, and theoretical 1 H NMR shift values were calculated.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Effect of Some Optically Active Imine Compounds on the Enzyme Activities of hCA‐I and hCA‐II under In Vitro Conditions: An Experimental and Theoretical Study

Tektas

Akkemik

Baykara

2016

J Biochem & Molecular Tox

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Inhibitors of carbonic anhydrase (hCA; EC 4.2.1.1) are used as medicines for many diseases. Therefore, they are very important. In this study, a known series of Schiff bases were synthesized and their effects on the activities of hCA-I and hCA-II, which are cytosolic isoenzymes of carbonic anhydrase, were investigated under in vitro conditions. The synthesized compounds (H1, H2, H3, and H4) were found to cause inhibition on enzyme activities of hCA-1 and hCA-II. IC50 values of H1, H2, H3, and H4 compounds were 140, 88, 201, and 271 μM for hCA-I enzyme activity and 134, 251, 79, and 604 μM for hCA-II enzyme activity, respectively. The synthesized Schiff bases were characterized by several methods, including (1) H NMR, FT-IR, elemental analysis, and polarimetric measurements. Correlation coefficient square values (R(2) ) of comparison of the theoretical and experimental (1) H NMR shifts for H1, H2, H3, and H4 compounds were found as 0.9781, 0.9814, 0.9758, and 0.8635, respectively.

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A new Schiff base, (E)-4-((4-chlorophenylimino) methyl)-2-methoxyphenol: Crystal structure, thermal behavior, solid-state fluorescence, DFT calculations and FT NMR spectral analysis

Cited by 19 publications

References 38 publications

Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

How does hybrid bridging core modification enhance the nonlinear optical properties in donor‐π‐acceptor configuration? A case study of dinitrophenol derivatives

Investigation of the Effect of Some Optically Active Imine Compounds on the Enzyme Activities of hCA‐I and hCA‐II under In Vitro Conditions: An Experimental and Theoretical Study

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