Methyloxy Substituted Heteroleptic Bis(phthalocyaninato) Yttrium Complexes: Density Functional Calculations

Location of the Hole and Acid Proton in

Location of the Hole and Acid Proton in Neutral Nonprotonated and Protonated Mixed (Phthalocyaninato)(porphyrinato) Yttrium Double-Decker Complexes: Density Functional Theory Calculations

✍ Yuexing Zhang; Xue Cai; Ping Yao; Hui Xu; Yongzhong Bian; Jianzhuang Jiang 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 753 KB

## Abstract The location of the hole and acid proton in neutral nonprotonated and protonated mixed (phthalocyaninato)(porphyrinato) yttrium double‐decker complexes, respectively, is studied on the basis of density functional theory (DFT) calculations on the molecular structures, molecular orbitals,