scholarly journals The effect of counter ions on the far-infrared spectra of tris(triphenylphosphinegold)oxonium dimer salts

RSC Advances ◽  
2015 ◽  
Vol 5 (91) ◽  
pp. 74499-74505 ◽  
Author(s):  
Trystan Bennett ◽  
Alexander J. Falcinella ◽  
Reuben J. White ◽  
Rohul H. Adnan ◽  
Vladimir Golovko ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Ir Radiation ◽  
Functional Theory ◽  
Counter Ions ◽  
Far Infrared Spectra

The far-infrared spectra of two tris(triphenylphosphinegold)oxonium dimer salts in the 50–800 cm−1 region were recorded using synchrotron-based IR radiation, and comprehensively assigned utilising density functional theory calculations.

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.

The prediction of far-infrared spectra for planetary nitrile ices using periodic density functional theory with comparison to thin film experiments

2018 ◽  
Vol 20 (36) ◽  
pp. 23593-23605 ◽  
Author(s):  
C. Ennis ◽  
R. Auchettl ◽  
D. R. T. Appadoo ◽  
E. G. Robertson
Keyword(s):  
Thin Film ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Far Infrared ◽  
High Accuracy ◽  
Functional Theory ◽  
Periodic Dft Calculations ◽  
Far Infrared Spectra ◽  
Periodic Dft

The application of high accuracy periodic DFT calculations to replicate laboratory thin film spectra allowing the assignment of vibrational far-infrared modes in nitrile-bearing planetary ices.

The structures of cationic gold clusters probed by far-infrared spectroscopy

2020 ◽  
Vol 22 (20) ◽  
pp. 11572-11577 ◽  
Author(s):  
Piero Ferrari ◽  
Gao-Lei Hou ◽  
Olga V. Lushchikova ◽  
Florent Calvo ◽  
Joost M. Bakker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Gold Clusters ◽  
Far Infrared Spectroscopy ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Cationic Gold

Far-infrared multiple photon dissociation spectroscopy is used in combination with density functional theory calculations to determine the structures of isolated Aun+ (n ≤ 9) clusters.

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