Molecular structure, vibrational spectra, NLO and NBO analysis of bis(8-oxy-1-methylquinolinium) hydroiodide

Pir, Hacer; Günay, Nergin; Avcı, Davut; Atalay, Yusuf

doi:10.1016/j.saa.2012.07.044

Cited by 43 publications

(14 citation statements)

References 19 publications

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“…The total energy, HOMO and LUMO energies, the energy gap (ΔE), ionization potential (I), electron affinity (A), absolute electronegativity (χ), absolute hardness (η), and softness (S) for the MPIMN molecule have been calculated at B3LYP and B3PW91 functionals, and the results are given in Table 5. Electronegativity (χ) and chemical hardness (η) can be calculated using the frontier molecular orbital energies [58][59][60]. Electronegativity, chemical hardness, and chemical softness can be calculated by using HOMO and LUMO energy values for the title compound [61].…”

Section: Electronic Propertiesmentioning

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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Section: Electronic Propertiesmentioning

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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“…(chemical hardness), S = 1/2g (Chemical softness) and u = l 2 /2g (electrophilicity index) where I and A are ionization potential and electron affinity; I = ÀE HOMO and A = ÀE LUMO , respectively [61][62][63][64].…”

Section: Frontier Molecular Orbitals (Fmos) and Uv-vis Absorption Spementioning

confidence: 99%

Theoretical and experimental investigation of 4-[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide: Structural and spectroscopic properties, NBO, NLO and NPA analysis

Ceylan

Durgun

Türkmen

et al. 2015

Journal of Molecular Structure

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“…For each donor (i) and acceptor (j), the stabilization energy E(2) associated with the delocalization i ? j is estimated [41,42]. The NBO second-order perturbation stabilization energy E(2) is calculated as follows:…”

Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 99%

Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material

et al. 2015

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Quantum chemical calculations of the ground state energy, the highest and lowest energy conformers and vibrational wavenumbers of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one have been performed by using Gaussian 09 program. B3LYP and HSEH1PBE levels of density functional theory with the 6-311??G(d,p) basis set have been used to perform above-mentioned calculations. The vibrational wavenumbers have been assigned on the basis of potential energy distribution analysis. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. The frontier molecular orbitals have been simulated, and obtained small energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital energies has confirmed that charge transfer occurs within title compound. Nonlinear optical behavior of the title compound has been investigated by determining electric dipole moment, polarizability and hyperpolarizability. Finally, the molecular electrostatic potential surface and density of state have been simulated to find more reactive sites for electrophilic and nucleophilic attack.

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Molecular structure, vibrational spectra, NLO and NBO analysis of bis(8-oxy-1-methylquinolinium) hydroiodide

Cited by 43 publications

References 19 publications

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

Theoretical and experimental investigation of 4-[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide: Structural and spectroscopic properties, NBO, NLO and NPA analysis

Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material

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