Publications [#233995] of Michael J. Therien

Papers Published

1. Iovine, PM; Veglia, G; Furst, G; Therien, MJ, High-resolution structure and conformational dynamics of rigid, cofacially aligned porphyrin-bridge-quinone systems as determined by NMR spectroscopy and ab initio simulated annealing calculations., Journal of the American Chemical Society, vol. 123 no. 24 (June, 2001), pp. 5668-5679, ISSN 0002-7863 [11403598], [doi]
   (last updated on 2026/01/14)

   Abstract:
   The high-resolution solution structure and dynamics of a cofacially aligned porphyrin--phenylene--quinone compound have been determined using (1)H NMR spectroscopy and simulated annealing calculations. Members of this class of pi-stacked assemblies feature a 1,8-naphthyl pillaring motif that enforces sub van der Waals interplanar separations between juxtaposed porphyryl, aromatic bridge, and quinonyl components of the donor--spacer--acceptor compound; this structural motif gives rise to a comprehensive set of structurally significant NOE signatures that can be used as constraints in quantitative structural calculations. Examination of such data using ab initio simulated annealing analytical methods shows that 5-[8'-(4' '-[8' "-(2' " ',5' "-benzoquinonyl)-1' "-naphthyl]-1' '-phenyl)-1'-naphthyl]-10,20-diphenylporphyrin displays an unusual degree of conformational homogeneity in the condensed phase, and represents a rare example where such an analysis determines unequivocally a single unique structure in solution.