- Turkish Computational and Theoretical Chemistry
- Vol: 2 Issue: 1
- 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
Authors : Teobald Kupka, Łukasz Gajda, Małgorzata Broda
Pages : 23-30
View : 10 | Download : 6
Publication Date : 2018-06-15
Article Type : Research
Abstract :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.Keywords : Zinc phthalocyanine, ZnPc, Planarity, DFT, NICS(1), NICS(-1)