Quantum chemical computational studies on 2-methyl-6-[2-(trifluoromethyl)phenyliminomethyl]phenol

Tanak, Hasan

doi:10.1016/j.theochem.2010.03.015

Cited by 68 publications

(27 citation statements)

References 67 publications

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“…The calculated dipole moment (l), polarizability (a), and first hyperpolarizability (b) for title compound are 4.0564 D, 49.54 Å 3 , and 100.029 9 10 -30 cm 5 /esu, respectively. The calculated values of first hyperpolarizability and polarizability are greater than that of 4-(2,3,4-trihydroxybenzylideneamino)antipyrine [66] and 2-methyl-6-[2-(trifluorormethyl)phenyl-iminomethyl]phenol [73]. These results indicate that title compound is a good candidate of nonlinear optical material.…”

Section: Non-linear Optical Effectsmentioning

confidence: 79%

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Experimental and computational studies on (Z)-1-((4-phenylamino)phenylamino)-methylene)naphthalen-2(1H)-one

et al. 2011

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The Schiff base compound (Z)-1-((4-phenylamino)phenylamino)methylene)naphthalen-2(1H)-one has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d,p) basis set. Calculated results show that density functional theory DFT and HF can well reproduce the structure of the title compound. Using the time-dependent density functional theory (TD-DFT) and Hartree-Fock (TD-HF) methods, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and experimental ones is determined. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6-31G(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the title compound decreases with increasing polarity of the solvent. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital analysis (NBO), and non-linear optical (NLO) properties were performed at B3LYP/6-31G(d,p) level of theory.

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Section: Non-linear Optical Effectsmentioning

confidence: 79%

“…The total static dipole moment (l), the linear polarizability (a), and the first hyperpolarizability (b) using the x, y, z components are defined as [72,73]:…”

Section: Non-linear Optical Effectsmentioning

confidence: 99%

Experimental and computational studies on (Z)-1-((4-phenylamino)phenylamino)-methylene)naphthalen-2(1H)-one

et al. 2011

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“…An electronic density isosurface mapped with electrostatic potential surface show the size, shape, charge density and reactive sites of the molecules [27]. MEP and the electronic density are related together; it is a useful descriptor to indicate sites for electrophilic and nucleophilic reactions [29][30][31].…”

Section: Atomic Chargementioning

confidence: 99%

“…A chemical species with a larger HOMO-LUMO gap have less reactivity than one having a smaller gap [32]. Large HOMO-LUMO energy gap means high excitation energies for many of excited states [29]. The value of the HOMO-LUMO energy separation are 7.14 eV, 7.02 eV, 5.44 eV and 5.42 eV for oxaziridine, radicals 1, 2 and 3, respectively, for α spin orbitals radicals and 6.63 eV, 5.63 eV and 5.76 eV for β spin orbitals in radicals 1, 2 and 3, respectively, (values from B3LYP/6-311++G (d, p)).…”

Section: Homo-lumomentioning

confidence: 99%

Oxaziridine (C-CH3NO), C-CH2NO Radicals and Cl, NH2 and Methyl Derivatives of Oxaziridine; Structures and Quantum Chemical Parameters

Taghizadeh¹,

Vatanparast²,

Nasirianfar³

2015

ChemJMold

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Abstract. NO (X 1 A)], c-CH 2 NO (X 2 A) radicals and Cl, NH 2 and methyl derivatives of oxaziridine structures have been optimized via DFTB3LYP level of theory using 6-311++G (d, p) basis set. Population analysis had been carried out. Vertical ionization energy (VIE) and adiabatic ionization energy (AIE), Fukui indices and some quantum chemical parameters were calculated. N-O bond was determined as weakest bond in oxaziridine triangle. The effect of electron withdrawing and electron donating groups on stability of weakest bond were assessed.

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“…NLO materials were categorized as multilayered semi-conductor structures, molecular based macroscopic assemblies, and traditional inorganic solids. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant non-linear optical properties [17,18].…”

Section: Introductionmentioning

confidence: 99%

Molecular structure, spectroscopic and DFT computational studies on 4,5-bis(tert-butylsulfanyl)phthalonitrile

Tanak

2015

Journal of Molecular Structure

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Quantum chemical computational studies on 2-methyl-6-[2-(trifluoromethyl)phenyliminomethyl]phenol

Cited by 68 publications

References 67 publications

Experimental and computational studies on (Z)-1-((4-phenylamino)phenylamino)-methylene)naphthalen-2(1H)-one

Experimental and computational studies on (Z)-1-((4-phenylamino)phenylamino)-methylene)naphthalen-2(1H)-one

Oxaziridine (C-CH3NO), C-CH2NO Radicals and Cl, NH2 and Methyl Derivatives of Oxaziridine; Structures and Quantum Chemical Parameters

Molecular structure, spectroscopic and DFT computational studies on 4,5-bis(tert-butylsulfanyl)phthalonitrile

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