Reactions of Nitric Oxide with Sulfur Species. Infrared Spectra and Density Functional Theory Calculations for SNO, SNO+, SSNO, and SNNO in Solid Argon

1996 ◽  
Vol 100 (20) ◽  
pp. 8273-8279 ◽  
Author(s):  
Lester Andrews ◽  
Parviz Hassanzadeh ◽  
G. Dana Brabson ◽  
Angelo Citra ◽  
Matthew Neurock
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Infrared Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Sulfur Species ◽  
Solid Argon

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...

Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

2018 ◽  
Vol 22 (09n10) ◽  
pp. 771-776 ◽  
Author(s):  
Xin Chen ◽  
Chiming Wang ◽  
Yuxiang Chen ◽  
Dongdong Qi ◽  
Jianzhuang Jiang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Bond Order ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Orbitals ◽  
Functional Theory ◽  
Localized Molecular Orbitals ◽  
Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.

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