Congratulations to Jingjing for her paper accepted in ChemPhysChem
Submitted by Jun Zhu on Thu, 10/15/2015 - 19:40For details, please check the link at http://onlinelibrary.wiley.com/doi/10.1002/cphc.201500811/abstract.
For details, please check the link at http://onlinelibrary.wiley.com/doi/10.1002/cphc.201500811/abstract.
The degree of p-electron (de)localization and aromaticity of a series of polybenzenoid hydrocarbons (PBHs) has been analyzed through the π-contribution to the electron localization function (ELFπ), calculated at the B3LYP/6-311G(d,p) hybrid density functional theory level. The extent of p-electron delocalization in the various hexagons of a PBH was determined through analysis of the bifurcation values of the ELFp basins (BV(ELFp)), the spans in the bifurcation values in each hexagon (ΔBV(ELFπ)), and the ring-closure bifurcation values of the ELFπ (RCBV(ELFπ)).
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