Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index
Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index
We report on the use of NICS(1) index of aromaticity on both sides of zinc phthalocyanine ring subunits in the gas phase, and water solution (modelled by polarized continuum model PCM) to characterise the global/local planarity of the molecule. Density functional theory (DFT) combined with selected Pople-type basis sets was suitable to differentiate the local aromaticity of three different ring subunits on both sides of the molecule and the calculated NICS(1) and NICS(-1) indexes of aromaticity significantly differed in case of nonplanar ZnPc molecule in polar environment (water) with comparison to a flat molecule in the gas phase.
___
- Reference1
- Prof. Sławomir J. Grabowski
Ikerbasque, Basque Foundation for Science, Spain
slawomir s.grabowski@ikerbasque.org
- Reference2
- Prof. Jan Czesław Dobrowolski
Spectroscopy and Molecular Modeling Group
Institute of Nuclear Chemistry and Technology
16, Dorodna Street, 03-195 Warsaw, Poland
j.dobrowolski@nil.gov.pl
- Reference3
- Prof. Tapas Kar
Utah State University
tapas.kar@usu.edu
- Reference4
- Prof. Marcin Palusiak
University of Lodz
Faculty of Chemistry
marcinp@uni.lodz.pl