Quantum chemical computational studies on bis-thiourea zinc acetate

Pir, Hacer; Günay, Nergin; Tamer, Ömer; Avcı, Davut; Tarcan, Erdoğan; Atalay, Yusuf

doi:10.2478/s13536-013-0112-x

Cited by 13 publications

(5 citation statements)

References 31 publications

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“…The NBO method makes possible to examine the hyperconjugative interactions due to electron transfers from filled bonding orbitals (donor) to empty anti-bonding orbitals (acceptor) [52,53]. NBO analysis [54,55]. For each donor (i) and acceptor (j), the stabilization energy E(2) associated with the delocalization i → j is estimated as follows:…”

Section: Natural Bonding Orbital Analysismentioning

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: Natural Bonding Orbital Analysismentioning

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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“…The Raman peak at 480 cm À1 can be interpreted as stretching vibration of Zn-Cl bond. 45 The energy dispersive spectrum (EDS) showed the presence of C, N, O, Fe, Zn, Si, and Scheme 1 Synthesis of LAIL@MNP. Cl elements (Fig.…”

Section: Characterization Of Lail@mnpmentioning

confidence: 99%

New nano-Fe₃O₄-supported Lewis acidic ionic liquid as a highly effective and recyclable catalyst for the preparation of benzoxanthenes and pyrroles under solvent-free sonication

Nguyen

Chau

et al. 2018

RSC Adv.

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“…NBO method makes possible to examine hyper-conjugative interactions due to electron transfers from filled bonding orbitals (donor) to empty antibonding orbitals (acceptor) [38,39]. The second-order Fock matrix was used to evaluate the donor-acceptor interactions in the NBO basis [40]. The interactions result in a loss of occupancy from the localized NBO of the idealized Lewis structure into an empty nonLewis orbital.…”

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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Quantum chemical computational studies on bis-thiourea zinc acetate

Cited by 13 publications

References 31 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

New nano-Fe₃O₄-supported Lewis acidic ionic liquid as a highly effective and recyclable catalyst for the preparation of benzoxanthenes and pyrroles under solvent-free sonication

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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Quantum chemical computational studies on bis-thiourea zinc acetate

Cited by 13 publications

References 31 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

New nano-Fe3O4-supported Lewis acidic ionic liquid as a highly effective and recyclable catalyst for the preparation of benzoxanthenes and pyrroles under solvent-free sonication

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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New nano-Fe₃O₄-supported Lewis acidic ionic liquid as a highly effective and recyclable catalyst for the preparation of benzoxanthenes and pyrroles under solvent-free sonication