Efficient π-electron conjugated push–pull nonlinear optical chromophore 1-(4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one: A vibrational spectral study

Abraham, Jose P.; Sajan, D.; Shettigar, Venkataraya; Dharmaprakash, S. M.; Němec, Ivan; Joe, I. Hubert; Jayakumar, V. S.

doi:10.1016/j.molstruc.2008.06.031

Cited by 111 publications

(34 citation statements)

References 27 publications

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“…[68][69][70][71][72] In addition, the polar properties of the title compound were calculated at the B3LYP/6-31G(d) level using Gaussian 03W program package.…”

Section: Resultsmentioning

confidence: 99%

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

Tanak¹,

Köysal²,

Işık³

et al. 2011

Bulletin of the Korean Chemical Society

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The compound 3-(2-Mercaptopyridine)phthalonitrile has been synthesized and characterized by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-31G(d) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and polarizable continuum model. Using the TD-DFT and TD-HF methods, electronic absorption spectra of the title compound have been predicted and good agreement with the TD-DFT method and the experimental determination was found. The predicted nonlinear optical properties of the title compound are much greater than those of urea. Besides, molecular electrostatic potential of the title compound were investigated by theoretical calculations. The thermodynamic properties of the compound at different temperatures have been calculated and corresponding relations between the properties and temperature have also been obtained.

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“…[68][69][70][71][72] In addition, the polar properties of the title compound were calculated at the B3LYP/6-31G(d) level using Gaussian 03W program package.…”

Section: Resultsmentioning

confidence: 99%

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

Tanak¹,

Köysal²,

Işık³

et al. 2011

Bulletin of the Korean Chemical Society

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“…indicating modest to large first hyperpolarizabilities [84], and since these complexes contain organic fragments the magnitude of obtained values can be attributed to band gap levels which are stated to be an effective parameter for organic molecules on this matter [86][87][88]. On the other hand, different hyperpolarizability values can be observed between the analog complexes (complex 1 -complex 2) due to different substitutions.…”

Section: Resultsmentioning

confidence: 98%

Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands

2015

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In this work a molecular modeling study was carried out based on a series of organotin(IV) derivatives which were complexed with ONO-Donor type Schiff base ligands to build up a statistical data pool for researchers. For this purpose, various properties of the selected complexes such as energies, band gaps, chemical reactivity descriptors, polarizabilities, geometric parameters, (1)H-NMR, (13)C-NMR chemical shifting values were obtained through density functional theory using B3LYP, CAM-B3LYP, TPSSTPSS, TPSSh, HCTH, wB97XD, and MN12SX functionals. Empirical dispersion corrections were incorporated for some functionals and solvent effects were also taken into account through applying polarizable continuum model (PCM). (1)H-NMR, (13)C-NMR chemical shifts were calculated via linear regression analysis using either gauge invariant atomic orbital (GIAO) or continuous set of gauge transformations (CSGT) methods. While structural properties were being explored, quantitative effects of utilized functionals and empirical dispersion corrections over calculated properties were shown in detail.

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“…The HOMO-LUMO energy gap of the title compound was calculated as 5.14 eV. As can be seen from the b tot value for this compound, there is an inverse relationship between first hyperpolarizability and HOMO-LUMO gap, allowing the molecular orbitals to overlap to have a proper electronic communication, which is a marker of the intra-molecular charge transfer from the electron donating group system to the electron accepting group [36,37].…”

Section: Nonlinear Optical Activitymentioning

confidence: 99%

Evans hole and non linear optical activity in Bis(melaminium) sulphate dihydrate: A vibrational spectral study

Kumar

Binoy²,

Roy

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Efficient π-electron conjugated push–pull nonlinear optical chromophore 1-(4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one: A vibrational spectral study

Cited by 111 publications

References 27 publications

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands

Evans hole and non linear optical activity in Bis(melaminium) sulphate dihydrate: A vibrational spectral study

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