Issue 84, 2017

Combinatorial experimental and DFT theoretical investigation over the formation mechanism of a binuclear phthalocyanine dimer

Abstract

Herein, a density functional calculation method was used to explore the formation mechanism of a metal-free, homobinuclear phthalocyanine dimer. The result not only well rationalizes the Pc dimer formation starting from 1,2-diamino-9,10,16,17,23,24-hexa-(2,6-dimethylphenoxy)-tribenzotetrazaporphyrin (1-OR) through an intricate pathway but, more importantly, also predicts the formation of ammonia during the reaction process; this results in the successful experimental detection of NH4+ in the acidic reaction system. Further experimental efforts have facilitated the isolation of one of the theoretically revealed reaction intermediates di-[2-amino-7,8,14,15,21,22-hexa-(2,6-dimethylphenoxy)-tribenzotetrazaporphyrinato]-amine (9-OR); this indicates the significance of combining experimental with DFT calculation method towards clarifying the reaction mechanisms.

Graphical abstract: Combinatorial experimental and DFT theoretical investigation over the formation mechanism of a binuclear phthalocyanine dimer

Supplementary files

Article information

Article type
Paper
Submitted
27 sep. 2017
Accepted
05 nov. 2017
First published
16 nov. 2017
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2017,7, 53043-53047

Combinatorial experimental and DFT theoretical investigation over the formation mechanism of a binuclear phthalocyanine dimer

C. Wang, X. Chen, Q. Liu, D. Qi, K. Wang and J. Jiang, RSC Adv., 2017, 7, 53043 DOI: 10.1039/C7RA10678E

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