@article{article_359362, title={Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index}, journal={Turkish Computational and Theoretical Chemistry}, volume={2}, pages={23–30}, year={2018}, author={Kupka, Teobald and Gajda, łukasz and Broda, Małgorzata}, keywords={Zinc phthalocyanine,ZnPc,Planarity,DFT,NICS(1),NICS(-1)}, abstract={<p class="MsoNormal" style="text-align:justify;line-height:150%;"> <span lang="en-gb" style="font-size:12pt;line-height:150%;font-family:’Times New Roman’, serif;" xml:lang="en-gb">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.  </span> </p> <p> </p>}, number={1}, publisher={Koray SAYIN}