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.

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 Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne

1996 ◽  
Vol 100 (9) ◽  
pp. 3430-3434 ◽  
Author(s):  
Ruifeng Liu ◽  
Dennis R. Tate ◽  
Jeffrey A. Clark ◽  
Paula R. Moody ◽  
Alex S. Van Buren ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Molecular Structures ◽  
Density Functional Theory Study ◽  
Functional Theory
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