scholarly journals First Principle Analysis on Pyridine Amide Derivatives’ Adsorption Behavior on the Pt (111) Surface

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 98
Author(s):  
Guocai Tian ◽  
Huanhuan Du ◽  
Hongmei Zhang
Keyword(s):  
Nitrogen Atom ◽  
Oxygen Atom ◽  
Pyridine Ring ◽  
Adsorption Behavior ◽  
Protective Film ◽  
First Principle ◽  
Active Centers ◽  
Amide Derivatives ◽  
Molecular Reactivity ◽  
C And N

The reactivity and adsorption behavior of three pyridine amide additives (Nicotinamide, Pyridine-2-formamide and Pyridine-4-formamide) on the Pt (111) surface was studied by First principle methods. The quantum chemical calculations of molecular reactivity show that the frontier orbitals of the three additives are distributed around the pyridine ring, oxygen atom of carbonyl and nitrogen atom of amino, and the nucleophilic and electrophilic active centers are located on the nitrogen atoms of pyridine ring, oxygen atom of carbonyl and nitrogen atom of amino. All three molecules were adsorbed with the chemical adsorption on the Pt (111) surface, and the order of adsorption was Nicotinamide > Pyridine-2-formamide > Pyridine-4-formamide. The C and N atoms of three derivatives forms C-Pt and N-Pt bonds with the Pt atoms of the Pt (111) surface, which makes derivatives stably adsorb on the Pt surface and form a protective film. The protective film inhibits the diffusion of atoms to the surface of the growth center, so as to inhibit the formation of dendrite and obtain a smooth aluminum deposition layer.

scholarly journals Analysis of Pyridine, Picoline and Lutidine’s Adsorption Behavior on The Al (111)-lattice

2021 ◽  
Vol 12 (3) ◽  
pp. 3225-3237
Keyword(s):  
Pyridine Ring ◽  
Aluminum Atom ◽  
Adsorption Behavior ◽  
Basis Sets ◽  
Frontier Orbitals ◽  
Protonated Forms ◽  
Molecular Reactivity ◽  
Organic Inhibitors ◽  
Derivatives Of ◽  
Organic Inhibitor

The reactivity and adsorption behavior of five organic inhibitors of pyridine and its derivatives of 2-picoline, 3-picoline, 4-picoline, and 2,4-lutidine at the Al(111) lattice in hydrochloric acid was studied by the principle of the HF and B3LYP level using the 6-31G and LANL2DZ basis sets from the program package gaussian 03. The compound was adsorbed on the metal lattice based on the calculated results, mainly in their protonated forms. In the Al (111)-lattice, the charge is transferred to the inhibitor, and the organic inhibitor is adsorbed at the Al (111)-lattice in an inclined state. The quantum chemical calculations of molecular reactivity show that the frontier orbitals of the four additives are distributed around the nitrogen atom of the pyridine ring, the aluminum atom of Al (111)-lattice, and active electrophilic centers are located on the nitrogen atoms of the pyridine ring. All five molecules were adsorbed with the chemical adsorption on the Al (111)-lattice, and the order of adsorption was 2-picoline>2, 4-lutidine> 4-picoline> 3-picoline> pyridine. The N atoms of four derivatives form N-Al bonds with the Al atoms of the Al (111)-lattice, which makes derivatives stably adsorb on the Al lattice.

Electronic and dielectric properties of silicene functionalized with monomers, dimers and trimers of B, C and N atoms

RSC Advances ◽  
2014 ◽  
Vol 4 (60) ◽  
pp. 31700-31705 ◽  
Author(s):  
Brij Mohan ◽  
Ashok Kumar ◽  
P. K. Ahluwalia
Keyword(s):  
Dielectric Properties ◽  
Band Gap ◽  
First Principle ◽  
First Principle Calculations ◽  
Gap Opening ◽  
C And N

First principle calculations have been performed to study the geometric, electronic and dielectric properties of low-buckled silicene with the adsorption of monomers, dimers and trimers of B, C and N atoms. A band gap opening has been achieved for all the C adsorbates, homo dimers of B and N, the hetero N–B dimer and the B–C–N trimer on silicene.

The constituents of Cryptocarya pleurosperma White & Francis. I. Pleurospermine: A new alkaloid of the leaves

1959 ◽  
Vol 12 (1) ◽  
pp. 90 ◽  
Author(s):  
E Gellert
Keyword(s):  
Nitrogen Atom ◽  
Oxygen Atom ◽  
Hydroxyl Group ◽  
Veratric Acid ◽  
The Third ◽  
Tertiary Nitrogen Atom ◽  
Group A ◽  
Francis I ◽  
Alcoholic Hydroxyl ◽  
Tertiary Nitrogen

A new alkaloid pleurospermine, C14Hl9O3N, has been isolated from the leaves of Cryptocarya pleurosperma. Pleurospermine contains a methoxyl group, a phenolic hydroxyl group, and a tertiary nitrogen atom. The third oxygen atom is possibly present as an alcoholic hydroxyl group. On heating with palladium-charcoal the alkaloid yields 4-hydroxy-3-methoxyacetophenone (I), while methylation followed by oxidation gives veratric acid.

scholarly journals Stereoselective Synthesis of Highly-Congested Tetralin-Fused Spirooxindoles with Hydroxyl Group: Net Oxygen Atom Induced Hydride Shift/cyclization Process.

2021 ◽  
Author(s):  
Dan Sakai ◽  
mizuki machida ◽  
Keiji Mori
Keyword(s):  
Reaction Mechanism ◽  
Nitrogen Atom ◽  
Oxygen Atom ◽  
Stereoselective Synthesis ◽  
Hydroxyl Group ◽  
Target Structure ◽  
Hydride Shift ◽  
Cyclization Process ◽  
Stereogenic Centers

Highly stereoselective synthesis of tetralin-fused spirooxindoles with two contiguous stereogenic centers. In the present reaction, not only [1,5]-hydride shift/cyclization process, but also replacemnt of nitrogen atom to oxygen atom ocurred smoothly to give target structure with hydroxy grop in good chemical yields with good to excellent diastereoselectivities (up to d.r. = >20:1). Investigation of the reaction mechanism suggested that this “atom-replacement” event ocurred via the iminium cation intermediates.

scholarly journals First-Principle Study of Co-Adsorption Behavior of H2O and O2 on δ-Pu (100) Surface

Coatings ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1098
Author(s):  
Guoliang Wang ◽  
Zhaoyang Zhao ◽  
Pengfei Zhai ◽  
Xudan Chen ◽  
Yefei Li
Keyword(s):  
Surface Layer ◽  
Energy Analysis ◽  
Co Adsorption ◽  
Adsorption Behavior ◽  
First Principle ◽  
Surface Corrosion ◽  
Preferential Adsorption ◽  
Density Analysis ◽  
Charge Analysis ◽  
Bader Charge Analysis

The surface corrosion of plutonium in air is mainly the result of the interaction with O2 and H2O in air. In this paper, the co-adsorption behavior of O2 and H2O on a δ-Pu (100) surface is studied by the first-principle method. Two different cases of preferential adsorption of H2O and O2 are considered, respectively. Bader charge analysis and adsorption energy analysis are carried out on all stable adsorption configurations, and the most stable adsorption configurations are found under the two conditions. The results of differential charge density analysis, the density of states analysis and Crystal Orbital Hamilton Populations (COHP) analysis show that the two molecules can promote each other’s adsorption behavior, which leads to the strength and stability of co-adsorption being far greater than that of single adsorption. In the co-adsorption configuration, O atoms preferentially interact with Pu atoms in the surface layer, and the essence is that the 2s and 2p orbitals of O overlap and hybridize with the 6p and 6d orbitals of Pu. H atoms mainly form O–H bonds with O atoms and hardly interact with Pu atoms on the surface layer.

scholarly journals A Reaction of 4, 5-Diphenylimidazole Nitration in the Presence of Some 3d-Metals Nitrates

2012 ◽  
Vol 7 (2) ◽  
pp. 124-129
Author(s):  
I. Voda ◽  
V. Druta ◽  
C. Indricean ◽  
I. Ciumacov ◽  
C. Turta
Keyword(s):  
Nitrogen Atom ◽  
Oxygen Atom ◽  
Metal Ions ◽  
Coordination Number ◽  
Metal Ion ◽  
Distorted Octahedral Environment ◽  
3D Metals ◽  
Octahedral Environment ◽  
Distorted Octahedral

By interaction of cobalt(II), nickel(II), or zinc(II) nitrate with 4,5- diphenylimidazole in methanol in solvotermal conditions the new derivative of imidazole (4,5-diphenyl-2-nitroimidazole) and three new coordinative compounds [M(4,5-Ph2ImNO2)2(CH3OH)2] have been synthesized and investigated. Metal ions have a distorted octahedral environment with N2O4. Coordination number of metal is six. Ligand is coordinated to metal ion by one oxygen atom of nitrogroup and one nitrogen atom of imidazole.

scholarly journals Microbial metabolism of the pyridine ring. Metabolism of 2- and 3-hydroxypyridines by the maleamate pathway in Achromobacter sp

1974 ◽  
Vol 140 (2) ◽  
pp. 293-300 ◽  
Author(s):  
Ronald B. Cain ◽  
Charles Houghton ◽  
Keith A. Wright
Keyword(s):  
Pyridine Ring ◽  
Chelating Agents ◽  
Cleavage Product ◽  
Ring Cleavage ◽  
Growth Substrate ◽  
Specific Requirement ◽  
Heat Treated ◽  
C And N ◽  
Achromobacter Sp ◽  
Do So

1. Washed suspensions of two Achromobacter species (G2 and 2L), capable of growth upon 2- and 3-hydroxypyridine respectively as sources of C and N, rapidly oxidized their growth substrate pyridine-2,5-diol (2,5-dihydroxypyridine) and the putative ring-cleavage product maleamate without a lag. Suspensions derived from fumarate plus (NH4)2SO4 cultures were unable to do so. 2. Extracts of both bacteria oxidized pyridine-2,5-diol with the stoicheiometry of an oxygenase forming 1mol of NH3/mol of substrate. 3. Heat-treated extracts, however, formed maleamate and formate with little free NH3. 4. The conversion of maleamate into maleate plus NH3 by extracts of strain 2L, fractionated with (NH4)2SO4, and the metabolism of maleamate and maleate to fumarate by extracts of both strains demonstrated the existence of the enzymes catalysing each reaction of the maleamate pathway in these bacteria. 5. The pyridine-2,5-diol dioxygenase (mol.wt. approx. 340000) in extracts of these Achromobacter species required Fe2+ (1.7μm) to restore full activity after dialysis or treatment with chelating agents; the enzyme from strain 2L also had a specific requirement for l-cysteine (6.7mm), which could not be replaced by GSH or dithiothreitol. 6. The oxygenase was strongly inhibited in a competitive manner by the isomeric pyridine-2,3- and -3,4-diols.

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