6533b85dfe1ef96bd12beafe
RESEARCH PRODUCT
Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index
subject
NICS splittingZinc phthalocyaninearomaticityplanarityZnPcNICS(1)DFTNICS(-1)description
The planarity of zinc phthalocyanine (ZnPc) in the gas phase and water, with solute-solvent interactions modeled by polarized continuum model (PCM), has been characterized with new indexes of aromaticity. The aromaticity of individual ring subunits of ZnPc molecule was studied on the basis of nucleus independent chemical shift index (NICS) above and below the molecular plane. Density functional theory (DFT) with selected Pople-type basis sets was used to study the local aromaticity. The calculated NICS(1) and NICS(-1) indexes of aromaticity for a non-planar ZnPc molecule in the polar environment are significantly different.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-01-01 | Turkish Computational and Theoretical Chemistry |