scholarly journals Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

2021 ◽  
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary
Keyword(s):  
Metal Clusters ◽  
Gold Cluster ◽  
Metal Cluster ◽  
Dft Method ◽  
Adamantane Derivative ◽  
Simulation Studies ◽  
Transition Metal Clusters ◽  
Gold Nanocluster ◽  
Dft Simulation ◽  
Drug Complex

Abstract Investigation of the adsorption properties of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. APT is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexation energy is slightly more for the gold nanocluster-drug complex. Dipole moment of the drug-gold cluster is found to be higher than that of the other systems. SERS studies demonstrate improved Raman signals for multiple wavenumbers of all APT-metal cluster complexes. Different spectroscopic, chemical and electronic properties are also investigated.

Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters – DFT simulation studies

2022 ◽  
Vol 345 ◽  
pp. 118242
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary ◽  
Zakir Ullah ◽  
Hyung Wook Kwon
Keyword(s):  
Solvent Effects ◽  
Metal Clusters ◽  
Adsorption Behavior ◽  
Simulation Studies ◽  
Triazole Derivative ◽  
Dft Simulation

scholarly journals Deep red luminescent hybrid copolymer materials with high transition metal cluster content

2014 ◽  
Vol 2 (8) ◽  
pp. 1545-1552 ◽  
Author(s):  
Maria Amela-Cortes ◽  
Alexandre Garreau ◽  
Stéphane Cordier ◽  
Eric Faulques ◽  
Jean-Luc Duvail ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Metal Cluster ◽  
Transition Metal Clusters ◽  
Hybrid Polymers ◽  
Transition Metal Cluster ◽  
Hybrid Copolymer ◽  
High Transition

High contents of transition metal clusters are copolymerized with methylmethacrylate to give homogeneous bright deep red NIR luminescent hybrid polymers.

Delocalized bonding in tetrahedral organo-transition metal clusters: an EHMO study of metal vertex rotations in Co2Fe(CO)9S, CpMoCo2(CO)8CR, and in Cp2Mo2(CO)4(RC≡CR)

1996 ◽  
Vol 74 (6) ◽  
pp. 1021-1031 ◽  
Author(s):  
Krisztina L. Malisza ◽  
Lijuan Li ◽  
Michael J. McGlinchey
Keyword(s):  
Transition Metal ◽  
Key Words ◽  
Molecular Orbital ◽  
Metal Clusters ◽  
Metal Cluster ◽  
Molecular Orbital Calculations ◽  
Transition Metal Clusters ◽  
X Ray ◽  
Metal Bonding ◽  
Metal Metal

Molecular orbital calculations at the extended Hückel level are used to rationalize the barriers to vertex rotation in the tetrahedral metal cluster complexes FeCo2(CO)9S, 2, and (C5H5)MoCo2(CO)8CH, 3. It is shown that, in accord with experimental observations on 2, rotation of an Fe(CO)3 fragment through 60° brings about a weakening of the metal–metal bonding interactions within the FeCo2 triangle. In the MoCo2 cluster, 3, rotation of the CpMo(CO)2 fragment about an axis joining the molybdenum to a central point within the tetrahedron gives rise to three minima in which the cyclopentadienyl ring is oriented proximal or distal relative to the capping carbynyl moiety, or in the plane of the three metals. The rotation trajectory of the CpMo(CO)2 vertices in Cp2Mo2(CO)4(HC≡CH), 4, has been elucidated by means of a Bürgi–Dunitz analysis of the X-ray crystal structures of a series of related clusters in which the CpMo(CO)2 units exhibit a range of orientations. The calculations suggest that the barriers to vertex rotations in 4 are primarily of steric rather than electronic origin. Key words: metal clusters, vertex rotations, EHMO calculations.

Studies of the Chemical Properties of Size Selected Metal Clusters: Kinetics and Saturation

1990 ◽  
Vol 206 ◽  
Author(s):  
Donald M. Cox ◽  
Robert O. Brickman ◽  
Kathleen Creegan ◽  
Andrew Kaldor
Keyword(s):  
Metal Clusters ◽  
Gold Cluster ◽  
Chemical Properties ◽  
Gold Clusters ◽  
Transition Metal Clusters ◽  
Experimental Conditions ◽  
Au Clusters ◽  
Hydrogen Deuterium ◽  
Small N ◽  
Small Clusters

ABSTRACTOur studies of small (n=2−40) gas phase transition metal clusters (cations, neutrals and anions) have revealed a number of size-dependent chemical and physical properties. This paper will discuss results involving activated dissociative molecular chemisorption of hydrogen (deuterium) and small alkanes on cationic, neutral and anionic platinum and gold clusters. For example, we have yet to find any size gold cluster anion to exhibit measurable reactivity towards di-deuterium, but reactivity is observed on small (n<15) gold cations and very small (n<9) neutral gold clusters. Methane or ethane chemisorption occurs most readily only on small Pt and Au cluster cations and least rapidly, if at all, on cluster anions. The larger Pt and Au clusters are found to be non-reactive towards the alkanes under our experimental conditions.At the other extreme, at steady state, small clusters of Pt, Rh, Ni, Pd, V, Nb, and Ta are hydrogen “rich” exhibiting H/M stoichiometrics >> 1. These results are consistent with a limited data base on supported clsutes obtained via EXAFS measurements and have important implications for catalytic reactions involving hydrogen and light hydrocarbons.

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

2021 ◽  
Author(s):  
Saber Gueddida ◽  
Michael Badawi ◽  
Tejraj Aminabhavi ◽  
Sébastien Lebègue
Keyword(s):  
Transition Metal ◽  
Competitive Adsorption ◽  
Metal Clusters ◽  
Hydrocarbon Fuel ◽  
Energy Performance ◽  
Transition Metal Clusters ◽  
Gas Emissions ◽  
Toxic Gas

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.

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