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Double proton transfer in the complex of acetic acid with methanol: Theory versus experiment

✍ Scribed by Fernández-Ramos, Antonio; Smedarchina, Zorka; Rodrı́guez-Otero, Jesús

Book ID
127368596
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
375 KB
Volume
114
Category
Article
ISSN
0021-9606

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✍ 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,