<abstract xmlns="http://www.w3.org/1999/xhtml">The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental analysis and spectroscopic techniques (FT-IR, 1H-NMR, and 13C-NMR) have been reported in detail. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Hartree-Fock (HF) calculations. The comparisons between the experimental and theoretical results indicate that B3LYP level with both the 3-21G(d) and 6-31G+(d,p) basis sets is able to provide satisfactory results for predicting IR properties. The frontier molecular orbital diagrams and molecular electrostatic potential maps of title compounds have been also calculated and visualized at the B3LYP/6-31G+(d,p) level of theory.</abstract>

The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental analysis and spectroscopic techniques (FT-IR, 1H-NMR, and 13C-NMR) have been reported in detail. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Hartree-Fock (HF) calculations. The comparisons between the experimental and theoretical results indicate that B3LYP level with both the 3-21G(d) and 6-31G+(d,p) basis sets is able to provide satisfactory results for predicting IR properties. The frontier molecular orbital diagrams and molecular electrostatic potential maps of title compounds have been also calculated and visualized at the B3LYP/6-31G+(d,p) level of theory.

Nontemplate synthesis, characterization and theoretical study of tetraazamacrocycles

Department of Chemistry, University of Balikesir, 10145-Balikesir, Turkey

Department of Chemistry, University of Aksaray, 68100-Aksaray, Turkey

Ovidius University Annals of Chemistry

The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental...

Nontemplate synthesis, characterization and theoretical study of tetraazamacrocycles

Published Online: Mar 22, 2013

Page range: 121 - 127

DOI: https://doi.org/10.2478/v10310-012-0020-7

Keywords
Macrocyclic ligands, Computational methods, DFT, HF, ab-initio

This content is open access.

Nontemplate synthesis, characterization and theoretical study of tetraazamacrocycles

Published Online: Mar 22, 2013

Page range: 121 - 127

DOI: https://doi.org/10.2478/v10310-012-0020-7

KeywordsMacrocyclic ligands, Computational methods, DFT, HF, ab-initio

This content is open access.

Keywords
Macrocyclic ligands, Computational methods, DFT, HF, ab-initio