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 : 29 | Download : 8

Publication Date : 2018-06-15

Article Type : Research Paper

Abstract :We report on the use of NICSinsert ignore into journalissuearticles values(1); index of aromaticity on both sides of zinc phthalocyanine ring subunits in the gas phase, and water solution insert ignore into journalissuearticles values(modelled by polarized continuum model PCM); to characterise the global/local planarity of the molecule. Density functional theory insert ignore into journalissuearticles values(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 NICSinsert ignore into journalissuearticles values(1); and NICSinsert ignore into journalissuearticles values(-1); indexes of aromaticity significantly differed in case of nonplanar ZnPc molecule in polar environment insert ignore into journalissuearticles values(water); with comparison to a flat molecule in the gas phase. 
Keywords : Zinc phthalocyanine, ZnPc, Planarity, DFT, NICS 1, NICS 1,