TY - CONF
ID - 10442/12631
A1 - Tzeli, D. A1 - A1 - Petsalakis, I. D. A1 - A1 - Theodorakopoulos, G.
Y1 - 2012///
T1 - A Theoretical Study of Complexes of Crown Ethers with Substituted Ammonium Cations
T2 - Advances in the Theory of Quantum Systems in Chemistry and Physics
JF - 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP)
VL - 22
SN - ISBN: 978-94-007-2076-3
SN - 1567-7354
U3 - 10.1007/978-94-007-2076-3_31
PB - Springer
SP - 599–610EP -
UR - https://hdl.handle.net/10442/12631
N2 - The electronic and geometric structures of the complexes of dibenzo-18-crown-6 ether and of dibenzo-18-crown-6 ether of fulleroN-methylpyrrolidine with diphenylammonium cation, Ph2NH2+, and its derivative with pi-extended tetrathiafulvalene, pi-exTTF, were investigated by employing density functional theory. We calculate geometries, complexation energies and some absorption spectra of the lowest energetic minima of the above complexes in the gas phase as well as in CHCl3 solvent. The complexation energies, corrected for basis set superposition error reach up to 2.2 eV in the gas phase and up to 1.3 eV in the CHCl3 solvent, at the M06-2X/6-31G(d,p) level of theory. In the complexes, the cations and the crown ethers are deformed to maximize the number of the hydrogen bonds. The presence of fulleroN-methylpyrrolidine, attached to the crown ethers, increases the complexation energies by up to 0.2 eV due to additional interactions. The complex of fullerene crown ethers with a pi-exTTF derivative of Ph2NH2+ presents charge transfer transitions in the absorption spectrum and may serve as candidate for organic photovoltaics.
ER -