Detailed analysis of the charge transfer complex N ,N -dimethylaniline-SO2 by Raman spectroscopy and density functional theory calculations

2009 ◽  
Vol 41 (7) ◽  
pp. 771-775 ◽  
Author(s):  
Rômulo A. Ando ◽  
Deborah R. C. Matazo ◽  
Paulo S. Santos
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Charge Transfer ◽  
Detailed Analysis ◽  
Density Functional ◽  
Charge Transfer Complex ◽  
Density Functional Theory Calculations ◽  
Functional Theory

scholarly journals Investigation of the cis–trans structures and isomerization of oligoprolines by using Raman spectroscopy and density functional theory calculations: solute–solvent interactions and effects of terminal positively charged amino acid residues

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34493-34500
Author(s):  
Mei-Chun Huang ◽  
Wei-Hao Chen ◽  
Chen-Wei Huang ◽  
Kuei-Yen Huang ◽  
Jia-Cherng Horng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Amino Acid Residues ◽  
Functional Theory ◽  
Solvent Interactions ◽  
Positively Charged

The low-wavenumber Raman spectra in combination with theoretical calculations via solid-state density functional theory (DFT)-D3 are displayed. The vibrational structures and interaction with solvent of poly-l-proline and the oligoproline P12 series are identified.

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

2013 ◽  
Vol 117 (40) ◽  
pp. 12189-12201 ◽  
Author(s):  
Christine M. Isborn ◽  
Brendan D. Mar ◽  
Basile F. E. Curchod ◽  
Ivano Tavernelli ◽  
Todd J. Martínez
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Transfer Problem ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Solvated Molecules
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