title: Hexacoordinate bonding and aromaticity in silicon phthalocyanine.
abstract: Si-E bondings in hexacoordinate silicon phthalocyanine were analyzed using bond order (BO), energy partition, atoms in molecules (AIM), electron localization function (ELF), and localized orbital locator (LOL). Bond models were proposed to explain differences between hexacoordinate and tetracoordinate Si-E bondings. Aromaticity of silicon phthalocyanine was investigated using nucleus-independent chemical shift (NICS), harmonic oscillator model of aromaticity (HOMA), conceptual density functional theory (DFT), ring critical point (RCP) descriptors, and delocalization index (DI). Structure, energy, bonding, and aromaticity of tetracoordinate silicon phthalocyanine were studied and compared with hexacoordinate one.
authors.affiliation: Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106, USA. yxy130@case.edu
authors.forename: Yang
authors.initials: Y
authors.lastname: Yang
mesh_terms: D007211:Indoles / Q000737:chemistry*; D017646:Organosilicon Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012825:Silicon / Q000737:chemistry
chemical_list: D007211:Indoles; D017646:Organosilicon Compounds; C082854:silicon phthalocyanine; D012825:Silicon