An Infrared Spectroscopic and Density Functional Theoretical Investigation of the Reaction Products of Laser-Ablated Scandium and Titanium Atoms with Nitric Oxide

1999 ◽  
Vol 103 (8) ◽  
pp. 1115-1125 ◽  
Author(s):  
Gary P. Kushto ◽  
Mingfei Zhou ◽  
Lester Andrews ◽  
Charles W. Bauschlicher
Keyword(s):  
Nitric Oxide ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Reaction Products ◽  
Infrared Spectroscopic

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

scholarly journals Characterization and Structural Insights of the Reaction Products by Direct Leaching of the Noble Metals Au, Pd and Cu with N,N′-Dimethyl-piperazine-2,3-dithione/I2 Mixtures

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4721
Author(s):  
Angela Serpe ◽  
Luca Pilia ◽  
Davide Balestri ◽  
Luciano Marchiò ◽  
Paola Deplano
Keyword(s):  
Density Functional ◽  
Noble Metals ◽  
Density Functional Theory Calculations ◽  
Metal Powders ◽  
Reaction Products ◽  
Metal Recycling ◽  
Direct Leaching ◽  
Tetrahedral Complexes ◽  
Organic Solutions ◽  
Structural Insights

In the context of new efficient and safe leaching agents for noble metals, this paper describes the capability of the Me2pipdt/I2 mixture (where Me2pipdt = N,N′-dimethyl-piperazine-2,3-dithione) in organic solutions to quantitatively dissolve Au, Pd, and Cu metal powders in mild conditions (room temperature and pressure) and short times (within 1 h in the reported conditions). A focus on the structural insights of the obtained coordination compounds is shown, namely [AuI2(Me2pipdt)]I3 (1), [Pd(Me2pipdt)2]I2 (2a) and [Cu(Me2pipdt)2]I3 (3), where the metals are found, respectively, in 3+, 2+ and 1+ oxidation states, and of [Cu(Me2pipdt)2]BF4 (4) and [Cu(Me2dazdt)2]I3 (5) (Me2dazdt = N,N′-dimethyl-perhydrodizepine-2,3-dithione) compared with 3. Au(III) and Pd(II) (d8 configuration) form square–planar complexes, whereas Cu(I) (d10) forms tetrahedral complexes. Density functional theory calculations performed on the cationic species of 1–5 help to highlight the nature of the bonding in the different complexes. Finally, the valorization of the noble metals-rich leachates is assessed. Specifically, gold metal is quantitatively recovered from the solution besides the ligands, showing the potential of these systems to promote metal recycling processes.

A flat-lying dimer as a key intermediate in NO reduction on Cu(100)

2021 ◽  
Author(s):  
Kenta Kuroishi ◽  
Muhammad Rifqi Al Fauzan ◽  
Ngoc Thanh Pham ◽  
Yuelin Wang ◽  
Yuji Hamamoto ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Scanning Tunneling Microscope ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Scanning Tunneling ◽  
Functional Theory ◽  
Tunneling Microscope ◽  
Electron Energy Loss

The reaction of nitric oxide (NO) on Cu(100) is studied by scanning tunneling microscope, electron energy loss spectroscopy and density functional theory calculations. The NO molecules adsorb mainly as monomers...

Fluorobenzene and p-difluorobenzene microsolvated by methanol: An infrared spectroscopic and ab initio theoretical investigation

2000 ◽  
Vol 112 (4) ◽  
pp. 1844-1858 ◽  
Author(s):  
K. Buchhold ◽  
B. Reimann ◽  
S. Djafari ◽  
H.-D. Barth ◽  
B. Brutschy ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Investigation ◽  
Infrared Spectroscopic
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