Density functional theory study of vibrational spectra. 3. Assignment of fundamental vibrational modes of quadricyclane

1996 ◽  
Vol 12 (1) ◽  
pp. 65-71 ◽  
Author(s):  
Xuefeng Zhou ◽  
Ruifeng Liu
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Vibrational Modes ◽  
Density Functional Theory Study ◽  
Functional Theory

ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

Langmuir ◽  
2012 ◽  
Vol 28 (41) ◽  
pp. 14573-14587 ◽  
Author(s):  
James D. Kubicki ◽  
Kristian W. Paul ◽  
Lara Kabalan ◽  
Qing Zhu ◽  
Michael K. Mrozik ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study of the substituent effect on the structure, conformation and vibrational spectra in halosubstituted anilines

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67794-67804 ◽  
Author(s):  
Kabiru Haruna ◽  
Asem A. Alenaizan ◽  
Abdulaziz A. Al-Saadi
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Substituent Effect ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Dft Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Complete Set

A comparative density functional theory (DFT) study exploring the structural and spectroscopic properties of the complete set of halosubstituted anilines with the halogens being F, Cl and Br was carried out.

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