Ab initio HF and DFT calculations on an organic non-linear optical material

Avcı, Davut; Başoğlu, Adi̇l; Atalay, Yusuf

doi:10.1007/s11224-009-9566-1

Cited by 85 publications

(39 citation statements)

References 38 publications

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“…A variety of organic, inorganic and organometallic molecular systems have been studied for NLO activity. 10,11 By means of increasing development of computational chemistry in the past decade, the research of theoretical modeling of drug design, functional material design, etc., has become much more mature than ever. Many important chemical and physical properties of biological and chemical systems can be predicted from the first principles by various computational techniques.…”

Section: Introductionmentioning

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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Section: Introductionmentioning

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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“…Natural bonding orbital (NBO) calculation [32] was performed to understand various second-order interactions between the filled orbital of one subsystem and the vacant orbital of another subsystem which is a measure of the intermolecular and intramolecular delocalization or hyperconjugation using NBO 3.1 program. DFT calculations were also used to calculate the dipole moment (μ), mean polarizability (α), and hyperpolarizability (β) which are some of the nonlinear optical parameters [33][34][35][36][37].…”

Section: Computational Detailsmentioning

confidence: 99%

A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol

et al. 2016

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Density functional theory calculations on ground state molecular geometry, stable conformers, and vibrational w a v e n u m b e r s f o r 1 -[ ( E ) -{ [ 4 -( m o r p h o l i n -4 -yl)phenyl]imino}methyl]naphthalen-2-ol (MPIMN) moleculewere performed by using B3LYP and B3PW91 functionals for the exchange-correlation energy with the 6-311++G(d,p) basis set. The detailed assignments of vibrational wavenumbers were carried out on the basis of potential energy distribution (PED) analysis. Nonlinear optical (NLO) behavior of MPIMN was investigated by the determining of electric dipole moment (μ), polarizability (α), and first hyperpolarizability (β) by using B3LYP and B3PW91 functionals. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The frontier molecular orbitals (HOMO and LUMO) were simulated, and the obtained relatively small energy gap confirmed that charge transfer occurs within MPIMN. Finally, molecular electrostatic potential (MEP) surface was simulated to demonstrate reactive sites for the title molecule.

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“…Extremely fast switching times, resistance to high intensity radiation, possibility of thin-layer fabrication, and low electric permittivity (related to low-frequency dependence in nonresonant regime) are important properties in favor of organic NLO materials. A variety of inorganic, organic, and organometallic molecular systems have been studied for NLO activity [2][3][4][5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

A Density Functional Theory Study on Structure and Properties of Benzene and Borazine-Based Chromophores

Ghiasi

Akbari

2014

J. Chil. Chem. Soc.

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Density functional theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of borazine-based chromophores at B3LYP/ 6-311G(d,p) level. We studied the effects of various donor and acceptor substituents (H, F, Cl, Br, Me, NH 2 , OH, COOH, CHO, CN, NO 2 ) on the stability, dipole moment, polarizability, frontier orbitals, structure, the most intense electronic transition, and hyperpolarizabilities. These calculations indicate B-isomer is more stable than N-isomer. On the other hand, the most stable isomer confirms the minimum polarizability and maximum hardness principles in the most molecules. Also, we obtained good linear relations between some of the studied properties. The predicted first hyperpolarizability also shows that the substituted molecules might have a reasonably good nonlinear optical (NLO) behavior.

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Ab initio HF and DFT calculations on an organic non-linear optical material

Cited by 85 publications

References 38 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

A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol

A Density Functional Theory Study on Structure and Properties of Benzene and Borazine-Based Chromophores

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