Theoretical study of electronic absorptions in aminopyridines - TCNE CT complexes by quantum chemical methods,
Pavel Mach1, György Juhász, Ondrej Kyseľ
1Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, SK- 842 48, Bratislava 4, Slovak Republic, mach@fmph.uniba.sk.
Abstract:
The geometric and electronic structure of donor-acceptor complexes of TCNE with aniline, o-, m- and p- aminopyridines and pyridine has been studied in gas phase and in solution using CC2, TDDFT and CIS methods. Concerning interaction energy between particular donor and TCNE acceptor it is fairly described by both CC2 (MP2) and DFT-D approaches. Transition energies in gas phase calculated by CC2 approach are in good agreement with available experimental data for aniline. TDDFT calculations with LC-BLYP functional (with standard value of range separation factor μ = 0.47) gives transition energies too high although not as high as CIS. The red solvent shifts, calculated by PCM model with CIS method are qualitative correct, but error in the range of 0.1-0.2 eV should be expected.
Related Concept Videos
NMR Spectroscopy Of Amines
Atomic Absorption Spectroscopy: Interference
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
Atomic Absorption Spectroscopy: Lab
Solutions containing organic solvents, such as low-molecular-mass alcohols, esters, or ketones, enhance absorbances by increasing nebulizer...
Mass Spectrometry of Amines
Structure of Amines
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds


