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DFT Studies of Dimethylaminophenyl-substituted Phthalocyanine and of Its Silver Complexes
Version 1
: Received: 2 February 2024 / Approved: 5 February 2024 / Online: 5 February 2024 (13:30:03 CET)
A peer-reviewed article of this Preprint also exists.
Breza, M. DFT Studies of Dimethylaminophenyl-Substituted Phthalocyanine and Its Silver Complexes. Molecules 2024, 29, 1344. Breza, M. DFT Studies of Dimethylaminophenyl-Substituted Phthalocyanine and Its Silver Complexes. Molecules 2024, 29, 1344.
Abstract
The dimethylaminophenyl-substituted silver phthalocyanine [dmaphPcAg] can be used as a UV-vis photoinitiator for in situ preparation of a silver/polymer nanocomposite. To verify early steps of the supposed mechanism of radical polymerization, we performed quantum chemical calculations of m[dmaphPcAg]q complexes with charges q = +1 to -2 in the two lowest spin states m, of a free ligand and its dehydrogenated/deprotonated products m[dmaphPcHn]q, n = 2 to 0, q= 0, -1 or -2, in the lowest spin states m. The calculated electronic structures and electron transitions of all the optimized structures in CHCl3 solutions are compared with experimental EPR and UV-vis spectra, respectively. The unstable 3[dmaphPcAg]+ species deduced only from previous EPR spin trap experiments was identified. In addition to 2[dmaphPcAg]0, our results suggest the coexistence of both reaction intermediates 1[dmaphPcAg]- and 3[dmaphPcAg]- in reaction solutions. Silver nanoparticle formation is a weak point of the supposed reaction mechanism from the energetic, stereochemistry, and electronic structure points of view.
Keywords
B3LYP hybrid functional; solvent effect; geometry optimization; electron structure; spin density; electron transitions
Subject
Chemistry and Materials Science, Theoretical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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