DFT study of Zn²⁺ and Ni²⁺ BCP8 bridled porphyrins: Theoretical correlations

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• 作者：Adrian Calborean^a ; ^{adrian.calborean@gmail.com} ; Florin Graur^b ; Vasile Bintintan^b
• 关键词：M-BCP8 (M  ; =  ; Zn ; Ni) bridled chiral porphyrins ; Conformational stability ; DFT
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：29-35
• 全文大小：1412 K
• 卷排序：1099

文摘

DFT investigations on M-BCP8 (M = Zn, Ni) bridled chiral porphyrins. Analysis of conformational stability. Demonstration of atropoisomer stability depending on the metal ion and environment. Effects of BSSE errors and dimer formation. Thermodynamic entropy and ZPE parameters that can possibly influence the αβαβ/αααα equilibriums. Validation of DFT techniques.