Novel 2-(naphthalen-1-yl)-5-stilbene-1,3,4-oxadiazole molecules: Synthesis, optical properties and DFT calculation

Lu, Huixiong; He, Daohang

doi:10.1016/j.molstruc.2013.12.022

Cited by 8 publications

(4 citation statements)

References 24 publications

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“…Parr et al investigated electrophilicity as a measurement unit for decreasing energy that considered the maximum of electrons exchanged between electron donor and electron acceptor [25]- [27]. They defined electrophilicity in the following equation:…”

Section: Methodsmentioning

confidence: 99%

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Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation

Karimi¹

2016

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This study aimed at investigating factors affecting the stability as well as structural properties of different Oxadiasole and Thiadiasole isomers based on theoretical level B3LYP/6-311+G**, Nuclear Magnetic Resonance (NMR), and Nucleus-independent Chemical Shift (NICS). Qualitative relationships between relative stabilities of 1,2,3-Oxadiazole, 1,2,4-Oxadiazole, 1,2,5-Oxadiazole and 1,3,4-Oxadiazole were obtained. Aromatic stabilization energy (ASE), aromatic ring current (NICS), HUMO-LUMO gaps, electro-negativity (X), hardness (η), softness (S), electro-philicity (ω) and structural parameters were also calculated in the same theoretical level. The results show that 1,3,4-Oxadiazole is more stable than 1,2,3-Oxadiazole, 1,2,4-Oxadiazole and 1,2,5-Oxadiazole. Unlike the trends observed in Oxadiazoles, 1,2,5-Thiadiazole isomer is more stable than other corresponding Isomers.

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Section: Methodsmentioning

confidence: 99%

“…Electrophilicity is a reactivity descriptor that accepts some natural Electrophilicity in relative scale. Recently, it's proven that this quantity can be used to assess the toxicity of various pollutants based on their reactivity and selected place [25]…”

Section: Methodsmentioning

confidence: 99%

Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation

Karimi¹

2016

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“…( ) Parr et al investigated electrophilicity as a measurement unit for decreasing energy that considered the maximum of electrons exchanged between electron donor and electron acceptor. [73][74][75] They defined electrophilicity in the following equation:…”

Section: Study Of Chemical Reactivitiesmentioning

confidence: 99%

“…Recently, it's proven that this quantity can be used to assess the toxicity of various pollutants based on their reactivity and selected place. 73,74,76,77 The frontier orbital gap helps characterize the chemical reactivity and kinetic stability of the molecule. A molecule with a small frontier orbital gap is more polarizable and is generally associated with a high chemical reactivity, low kinetic stability and is also termed as soft molecule.…”

Section: Study Of Chemical Reactivitiesmentioning

confidence: 99%

In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3.4-thiadiazole derivatives

Aoumeur¹,

Tchouar²,

Belaidi³

et al. 2019

Rev.Roum.Chim.

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The equilibrium geometries of 1,3,4-thiadiazole derivatives have been determined and analyzed at DFT level employing B3LYP/6-31G(d) basis set. The molecular electrostatic potential surface (MESP) that reveals centers of reactivity of the molecule and substitution effects of the molecular system have been studied using the HSAB principle (Hard Soft Acid and Base).Results such us, fundamental vibrational modes, 1 H NMR isotropic chemical shifts, frontier orbital energies (HOMO, LUMO), band gap energy, dipole moments, net charges are reported and discussed in terms of reactivity of 1,3,4-thiadiazole derivatives. The HOMO and LUMO analysis were used to elucidate information regarding charge transfer within the molecule. Isotropic chemical shifts were calculated using the Gauge-Independent Atomic Orbital (GIOAO) method. Finally, a comparison between the experimental data and the calculated results appeared a good agreement and show exceptional reactivity.

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1,3,4-Oxadiazole Derivatives. Optical Properties in Pure and Mixed Solvents

Homocianu¹,

Airinei²

2016

J Fluoresc

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1,3,4-Oxadiazole derivatives-organic materials are an interesting and continuously developing area of research. This review describes some optical properties and highlights the current applications of these compounds in biomedical and optoelectronic fields. The relationships between polymer structures, environmental factors and optical properties (absorption and fluorescence) of several selected and relevant l,3,4-oxadiazole-containing molecules were presented in this review. These aspects were analyzed in various pure solvents and microheterogeneous media (mixed solvents). Also, the selectivity and sensitivity of some 1,3,4-oxadiazole derivatives-organic materials for different metal ions were discussed and evaluated by using spectral techniques. Finally, some important photophysical characteristics of 34 series of organic materials containing -1,3,4-oxadiazole rings, were collected in a table.

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Novel 2-(naphthalen-1-yl)-5-stilbene-1,3,4-oxadiazole molecules: Synthesis, optical properties and DFT calculation

Cited by 8 publications

References 24 publications

Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation

Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation

In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3.4-thiadiazole derivatives

1,3,4-Oxadiazole Derivatives. Optical Properties in Pure and Mixed Solvents

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