Premium
Oxidative polymerization of 5 amino,1,10‐phenanthroline: A theoretical study
Author(s) -
Mora M. A.,
Galicia Laura,
MoraRamirez M. A.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10826
Subject(s) - chemistry , ab initio , density functional theory , phenanthroline , computational chemistry , polymerization , perturbation theory (quantum mechanics) , protonation , spectral line , crystallography , quantum mechanics , polymer , physics , ion , organic chemistry
The molecular and electronic structures of 5‐amino‐1,10‐phenanthroline and its monoprotonated and diprotonated species were obtained from ab initio quantum mechanical calculations with unrestricted Hartree–Fock (HF) and Møller–Plesset perturbation theories. The analysis of the net atomic charges and the total spin densities show three possible sites for the monomeric coupling in the polymerization process. The minimal energy conformation for the different kinds of coupling in the formation of the dimers was obtained. The studies were extended to the HF/6‐311 + G(2d,p)//B3LYP (Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar)/6‐31G(d) level of theory to obtain theoretical nuclear magnetic resonance spectra to study the number and kinds of species involved in the protonation mechanism. Theoretical and experimental nuclear magnetic resonance spectra are in excellent agreement. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004