Stability, Reactivity, and Aromaticity of Compounds of a Multivalent Superatom

Chattaraj, Pratim Kumar; Giri, Santanab

doi:10.1021/jp0760758

Cited by 243 publications

(116 citation statements)

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“…Global sertlik (η)= (E HOMO -E LUMO )/2 formülüne göre hesaplandı. Global yumuşaklık (S)= 1/2η formülüne göre ve elektrofiliklik indeksi (ω)=μ 2 /2η formülüne göre hesaplandı (Parr and Pearson 1983, Pearson 1989, Parr, Von Szentpaly et al 1999, Geerlings, De Proft et al 2003, Chattaraj and Giri 2007. Global reaktivite tanımlayıcı değerleri Tablo 3. de verilmiştir.…”

Section: Uv-gb Spektrum Değerlendirmesiunclassified

Synthesis Characterization Schiff Base Compounds Containing 4-Cyano Group and Theoretical Calculations

Yilmaz¹

2016

AKU-J. Sci. Eng.

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ÖzetBu çalışmada üç adet schiff bazı bileşik sentezlenmiştir. Sentezlenen bileşiklerin karakterizasyonları FT-IR, NMR ve Uv-görünür bölge spektroskopisi yöntemleri ile yapılmıştır. Sentezlenen bileşiklerin aseton, 1,4-dioksan ve dimetilsülfoksit çözücülerinde UV-görünür bölge içerisindeki davranışları incelendi. Çalışmanın son aşamasında ise bileşiklere ait teorik hesaplamalar Gaussian 09 yazılımı ile yapılmıştır. Synthesis Characterization Schiff Base Compounds Containing 4-Cyano Group and Theoretical CalculationsKeywords Schiff Base; 4-Cyano; Gaussian 09; Solvent Effect AbstractIn this study, three schiff base compounds were synthesized. Charecterizations of compounds were made IR, NMR and Uv-vis spectrometers methods. The behavior of the synthesized compounds were investigated in acetone, 1,4-dioxane and dimethylsulfoxide solvents the UV-visible region. Finally, theoretical calculations were made Gaussian 09 software. © Afyon Kocatepe Üniversitesi

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Section: Uv-gb Spektrum Değerlendirmesiunclassified

Synthesis Characterization Schiff Base Compounds Containing 4-Cyano Group and Theoretical Calculations

Yilmaz¹

2016

AKU-J. Sci. Eng.

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“…From HOMO-LUMO energies, global reactivity descriptors such as the energies of frontier molecular orbitals (e HOMO , e LUMO ), energy band gap (e HOMO -e LUMO ), electronegativity (v), chemical potential (l), global hardness (g), global softness (S), and global electrophilicity index (x) (which describe the electrophilic behavior) [58][59][60][61][62] of DPP were calculated and are shown below. On the basis of e HOMO , e LUMO , these are determined using Eqs.…”

Section: Frontier Orbital Analysismentioning

confidence: 99%

Vibrational spectra analysis, NBO, HOMO–LUMO, and nonlinear optical behavior studies on 3-(3,4-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one

2015

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A combined experimental and theoretical study on molecular structure, vibrational spectra, HOMO-LUMO analysis, and hyperpolarizability of organic nonlinear optical crystal 3-(3,4-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one is reported. Vibrational wavenumbers with Raman intensities and infrared absorption intensities have been calculated in the ground state by the density functional theory method using 6-31G(d,p) basis set and Becke's three-parameter hybrid functional (B3LYP). Finally, the calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis. The natural bond orbital analysis was performed to study the intramolecular bonding, interactions among bonds, and delocalization of unpaired electrons. Electrostatic potential surface and HOMO-LUMO are reported along with global reactivity descriptors. First, hyperpolarizability of the molecule was also calculated and nonlinear behavior of the molecule analyzed using computed data. Graphical abstractKeywords Nonlinear optical crystal Á Hyperpolarizability Á DFT Á Natural bond orbital analysis Á HOMO-LUMO

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“…The energies of frontier molecular orbitals (ε HOMO , ε LUMO ), energy band gap Δε (ε LUMO -ε HOMO ), electronegativity (χ), chemical potential (μ), chemical hardness (η), global softness (S), global electrophilicity index (ω) [21], [22] and additional electronic charge (ΔN max ) of H 3 TMT and (HgCH 3 ) 3 TMT have been calculated using (1)-(6) and listed in Table IV.…”

Section: International Journal Of Chemicalmentioning

confidence: 99%

The Molecular Structure and Spectral Characteristics of Heavy Metal Chelating Agent of H3TMT and Its Complex (HgMe)3TMT with CH3HgCl

Wang¹,

Wang²,

Gong³

2015

IJCEA

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Abstract-In order to explore the molecular structure and spectral characteristics of 2,4,6-trimercaptotriazine (H 3 TMT) and its heavy metal chelating complex (HgCH 3 ) 3 TMT, quantum chemical calculations were performed using the density functional theory, B3LYP method. With the optimized geometries of H 3 TMT and (HgCH 3 ) 3 TMT, 13 C NMR chemical shifts and IR spectroscopic characteristics were calculated. In order to describe the molecular characteristics more accurately, descriptors such as the frontier molecular orbital energy, Fukui indices, the natural population analysis and global reactivity were obtained. In combination with the compositions of the highest orbital molecular orbital (HOMO), and the local reactivity descriptors, S and N atoms in H 3 TMT are the reactive sites, as was seen in the formation of metal complex of (HgCH 3 ) 3 TMT with CH 3 HgCl. The calculated molecular geometries, 13 C NMR chemical shifts and IR spectroscopic characteristics of (HgCH 3 ) 3 TMT are in good agreement with the experimental results, which indicates the simulation is reasonable. Theoretical investigation upon the heavy metal chelating agent of H 3 TMT is undoubtedly helpful for the design and synthesis of new materials, as well as the assessment of material performance.Index Terms-Density functional theory, quantum chemistry, 2,4,6-trimercaptotriazine (H 3 TMT), heavy metal chelating agent. I. INTRODUCTIONDue to the toxicity to human life and the environment, pollution of heavy metals becomes one of the most important worldwide ecological problems. During last decades, heavy metals have been largely introduced into the environment from natural and anthropogenic sources [1]. Among heavy metals, mercury is the second most toxic metal [2], and is also classified as the priority pollutant by the US Environmental Protection Agency (USEPA) [3]. Generally, mercury occurs in the environment as metallic, inorganic or organic mercury, and its ecological and toxicological effects are strongly dependent on its chemical form [4], [5]. Inorganic mercury has been reported to produce harmful effects at the concentration as low as 5μg/L [6], but organomercury compounds can exert the same effect at the concentration 10Manuscript received February 9, 2014; revised June 10, 2014. Feng-Yun Wang and Xue-Dong are with the Department of Chemistry, Nanjing University of Science and Technology, Nanjing, China (e-mail: dxf7569@sina.com, gongxd325@ mail.njust.edu.cn).Feng-He Wang is with the Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing, China (e-mail: wangfenghe@njnu.edu.cn).times lower [7]. That is to say, the organic Hg compound is more toxic to living organisms than the inorganic ones [8]. Inorganic mercury can be converted into methyl mercury by methanorganic bacteria in aquatic environments [1], which is water-soluble. The lipophilic nature of methylmercury results in much more bioaccumulation in the aquatic food chain [9], and the up-level transfer to reach human diet [10]. Methylmercury trig...

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Stability, Reactivity, and Aromaticity of Compounds of a Multivalent Superatom

Cited by 243 publications

References 65 publications

Synthesis Characterization Schiff Base Compounds Containing 4-Cyano Group and Theoretical Calculations

Synthesis Characterization Schiff Base Compounds Containing 4-Cyano Group and Theoretical Calculations

Vibrational spectra analysis, NBO, HOMO–LUMO, and nonlinear optical behavior studies on 3-(3,4-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one

The Molecular Structure and Spectral Characteristics of Heavy Metal Chelating Agent of H3TMT and Its Complex (HgMe)3TMT with CH3HgCl

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