Quantum Chemical Studies
Quantum Chemical Studies on Conformations of Indoles
... Indoles are associated with the different biological properties. They exhibit antibacterial, antioxidant, cytotoxic, insecticidal and pronounced hallucinogenic activities. Some of the derivatives of indole are applied as ...
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Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel by Piperidin 4 One Derivatives in 1 M H3PO4
... [2]-[5]. Quantum chemical methods have already proven to be very useful in determination of the molecular structure as well as elucidating the electronic structure and ...
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Quantum Chemical Studies on the Inhibiting Effect of New Synthesized Bipyrazols of C38 Steel Corrosion in 1M HCl
... In the studied, the bipyrazolic compounds are product for analysis. The Chemical structure compound is presented below in Scheme 1. The organic compounds bipyrazolic compounds tested as corrosion inhibitors were ...
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Scaled Quantum Chemical Studies Of The Structure, Vibrational Spectra And First Order Hyperpolarizability Of 4 Chloro 2 Fluroaniline
... One of the most successful selective scaling schemes, developed with deep understanding of the nature of molecular vibrations, is the so-called scaled quantum mechanical (SQM) force field method (Pulay et al., ...
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Electrochemical and Quantum Chemical Studies on Synthesized Phenylazopyrimidone Dyes as Corrosion Inhibitors for Mild Steel in a 15% HCl Solution
... The inhibition performance of synthesized phenylazopyrimidone dyes, namely, 3-(p-nitrophenylazo)- 4-amino-1H- benzo[4,5]imidazo[1,2-a]pyrimidin-2-one (NABIP) and 3-(p-methoxyphenylazo)-4- amino-1H- ...
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Quantum chemical studies on the corrosion inhibition of some hector bases on mild steel in acidic medium
... The trend across structures in the E LUMO of the compounds is not in good agreement with the trend in the inhibition efficiencies of the inhibitors. The separation energy, ( E= E LUMO -E HOMO ) is another important ...
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Electrochemical and Quantum Chemical Studies of 1, 2, 3 Benzotriazole as Inhibitor for Copper and Steel in Simulated Tap Water
... the quantum analysis, the ability of elec- tron transfer and the interaction energy between the BTAH adsorption and the complex formation on metal surface were calculated, and the results show a high correlation ...
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Experimental and Quantum Chemical Studies of the Inhibition of Copper with Sodium Dodecyl Sulphate (SDS) in Acidic Medium
... drich Chemical and Co. The copper sheet was mechanically pressed cut into dif- ferent coupons of dimension 2 cm by 2 cm by 0.3 cm. Each coupon was polished and drilled at one end, degreased in acetone, dried and ...
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Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives
... lower chemical hardness values compared to the ...calculated quantum chemical parameters, such as E HOMO , E LUMO , hardness, softness and HOMO-LUMO ...
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Experimental and Quantum chemical studies on the inhibition potential of some Quinoxaline derivatives for mild steel in acid media
... (EDS) studies The EDS spectra were used to determine the elements present on the surface of mild steel after 8 hour of exposure in the uninhibited and inhibited 1M H 2 SO 4 ...
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Pyridinium derivatives as corrosion inhibitors for mild steel in 1M HCl: Electrochemical, surface and quantum chemical studies
... the chemical hardness fundamentally signifies the resistance towards the deformation or polarization of the electron cloud of the atoms, ions or molecules under small perturbation of chemical ...
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Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel by Some Triazoles and Benzimidazole Derivatives in Acidic Medium
... Several approaches have been suggested and implemented to protect metals from the effects of corrosion. Among these approaches is the use of corrosion inhibitors [1,2]. Corrosion inhibitors are substances that when ...
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Inhibitive Properties, Thermodynamic Characterization and Quantum Chemical Studies of Secnidazole on Mild Steel Corrosion in Acidic Medium
... Quantum chemical calculations can complement the experimental investigations or even predict with some confidence into experimentally unknown properties [83, ..., quantum chemical calculation ...
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Synthesis, inhibition effects and quantum chemical studies of a novel coumarin derivative on the corrosion of mild steel in a hydrochloric acid solution
... adsorbed inhibitor molecules differ according to the type of adsorption is chemical or physical or both. Turn out it is needful to explore the interaction between the metal and the inhibitor through adsorption ...
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Adsorption and Quantum Chemical studies on the Inhibition potentials of some Formazan Derivatives
... 2-((4-(dimethylamino)phenyl)(2-phenylhydrazinyl)methylene)hydrazinecarboxamide (FD) The inhibition efficiency of the formazan derivatives investigated in this work has been studied experimentally using weight loss ...
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Experimental and quantum chemical studies of a novel synthetic prenylated chalcone
... dimethylallyl, geranyl or farnesyl chains; these compounds have shown interesting antitumoral activity [3]. In order to obtain information on the nature and expected activ- ities of a given organic compound, it is ...
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SYNTHESIS AND QUANTUM CHEMICAL STUDIES OF [2,6- DIACETYLPYRIDINE BIS- (BENZOICHYDRAZONE)].
... spectra studies and the quantum chemical investigations of the physical and chemical properties were determined theoretically using density functional theory (DFT) level of calculation at the ...
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Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+
... Quantum chemical calculations were performed to investigate the structural and electronic prop- erties of seven ...the chemical species are stable inside the fullerene for each ...
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Structural and quantum chemical studies on aryl sulfonyl piperazine derivatives
... the molecules. Thus, compound 3 is found to be more reactive than all the compounds. Compound 4 possesses higher electronegativity value (χ = 3.125 eV) than all compounds so; it is the best electron acceptor. The value ...
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Quantum Chemical Studies on hydrogen bonding interaction of Pyrimidine and Water
... Computational Methodology: The ground state geometries and vibrational spectra for free Pyrimidine Pd and its hydrogen-bonded complexes with molecules of water have been optimized and co[r] ...
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