Structural and electronic contributions to hyperpolarizability in methyl p-hydroxy benzoate

Sajan, D.; Joe, Hubert; Jayakumar, V. S.; Zaleski, Jacek

doi:10.1016/j.molstruc.2005.09.041

Cited by 410 publications

(110 citation statements)

References 27 publications

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“…Nonlinear optics (NLO) is at the forefront of current research because of its importance in providing the key functions of frequency shifting, optical switching, optical modulation, optical logic, and optical memory for emerging technologies in areas such as telecommunications, signal processing, and optical interconnections [75,76].…”

Section: Non-linear Optical Propertiesmentioning

confidence: 99%

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen

Tanak

2016

Materials Science-Poland

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In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

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Section: Non-linear Optical Propertiesmentioning

confidence: 99%

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen

Tanak

2016

Materials Science-Poland

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“…A large variety of NLO switches exhibiting large changes in the hyperpolariza bility (β), the molecular second-order NLO activity (Sajan et al 2006;Kaatz et al 1998). Some quantum chemical description which is dipole moment (μ), the polarizability (α), the anisotropy of the polarizability (Δα) and hyperpolarize bility (β) have been used for describing the NLO properties in many computational studies .…”

Section: Nlo Analysismentioning

confidence: 99%

Synthesis photophysical studies of some furfurylnitrones: high-ly selective chemosensors for Zn2+ and DFT studies

Dhineshkumar¹,

Iyappan²,

Ganapathi³

et al. 2018

IJAC

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New aldonitrones(1-4) were synthesized and characterized by UV-vis, fluorescence, FT-IR, 1H and 13C NMR spectral analyses. The absorption and fluorescence sensing spectra of the compounds were precise in different polarity of solvent. The solvent polarity parameters have been used to propose a quantitative approach towards the reliable stability of the electronic ground and excited state species. Photochemical behaviors of the compounds were analyzed by applying multi-linear correlation methods. The characterized compounds 1-4 show a chemosensing detection of zinc ion in aqueous solution. Besides, the fluorescence spectroscopic responses were reversible when the Zn2+chelating reagentEDTANa2.The phenomenon proves that these compounds to show a sensitivity “on-off” sensor for Zn2+.Further, to recognize the molecular structure, electronic and optical properties and DFT calculations of the molecules were formed.

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“…This can be done with the help of second order Fock matrix in NBO analysis [29][30][31]. The stabilization energy E (2) corresponding to the delocalization i → j is estimated as:…”

Section: Vibrations Of Trichloroacetate Anionsmentioning

confidence: 99%

“…But these organic crystals have large optical absorption, less thermal and mechanical stability which makes them unsuitable for non-linear optical applications [1][2][3][4][5][6]. Intramolecular charge transfer and strong π-electron delocalization determines the non-linear properties of organic molecules.…”

mentioning

confidence: 99%

Quantum Chemical Studies on 3-Nitroanilinium Trichloroacetate

Kavitha¹,

Pasupathi²,

Marchewka³

et al. 2017

Asian J. Chem.

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INTRODUCTIONOrganic non-linear optical (NLO) materials have versatile applications in many fields which includes telecommunications, optical signal processing and optical switching because of its large non-linear susceptibilities when compared with inorganic crystals. But these organic crystals have large optical absorption, less thermal and mechanical stability which makes them unsuitable for non-linear optical applications [1][2][3][4][5][6]. Intramolecular charge transfer and strong π-electron delocalization determines the non-linear properties of organic molecules. Nitroaniline is one such push-pull molecule shows the intramolecular charge transfer from its NH 2 and NO 2 group [7].The o-, m-and p-disubstituted benzene derivative chromophores exhibit non-linear optical properties in both solid and solution state [8]. 3-Nitroaniline and its substituted benzene derivatives have been found to be an intensive area of research nowadays due to its low melting temperature and large microscopic second order non-linear susceptibilities. Similarly, trichloroacetic acid also exhibits the second harmonic generation and the literature survey revealed the versatility of this compound [9][10][11]. The experimental and theoretical research of nitroaniline and its derivatives were studied by many researchers [12][13][14][15][16] The organic single crystals of 3-nitroanilinium trichloroacetate have been grown from water solvent by using slow evaporation technique. Single crystal X-ray diffraction studies confirmed that the grown crystal is built up of 3-nitroanilinium cations and trichloroacetate anions. It is also found that the crystal crystallizes in monoclinic crystal system with space group P2(1) and the lattice parameters are obtained as a = 8.4618(5) Å, b = 6.4401(4) Å, c = 11.6623(8) Å and Z = 2. DFT-B3LYP/6-311++G(d,p) basis set is used to study the molecular structure of 3-nitroanilinium trichloroacetate. The existence of hydrogen bonding has been analyzed. The vibrational assignments and analysis of 3-nitroanilinium trichloroacetate have been performed and proved the existence of good correlation between the scaled theoretical and experimental wavenumbers. Natural bond orbital analysis have been carried out to study the stability of molecule. Frontier molecular orbital analysis has been done and discussed.Keywords: 3-Nitroanilinium trichloroacetate, Hydrogen bond, HOMO-LUMO, Natural bond orbital.slow evaporation technique. Selvakumar et al.[17] studied the structural, optical and thermal properties of 3-nitroanilinium trichloroacetate. The linear and non-linear optical properties of 3-nitroanilinium trichloroacetate has been studied theoretically by Dadsetani et al. [7]. As far as the authors knowledge concerned, this is for the first time we report the computational studies on 3-nitroanilinium trichloroacetate with 6-311++G(d,p) basis set. Also, the electronic parameters like chemical hardness, softness and electronegativity have been obtained by using molecular frontier orbital energies. Natural bonding orbital an...

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Structural and electronic contributions to hyperpolarizability in methyl p-hydroxy benzoate

Cited by 410 publications

References 27 publications

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Synthesis photophysical studies of some furfurylnitrones: high-ly selective chemosensors for Zn2+ and DFT studies

Quantum Chemical Studies on 3-Nitroanilinium Trichloroacetate

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