Cu(ii)–porphyrin molecular dynamics as seen in a novel EPR/Stochastic Liouville equation study

Electrochemistry of nonplanar copper(ii) tetrabutano- and tetrabenzotetraarylporphyrins in nonaqueous media

“…1,2 Additional metal-centered reactions may also be observed for porphyrins with transition metal ions, the most studied of which have been the M II /M III processes involving porphyrins with Fe, Co, Ni or Mn centers. 1,2,[13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] Our recent report of a Cu II /Cu III porphyrin oxidation involved highly substituted nonplanar compounds 12 and we wished to know how changing the planarity or p-ring system of the porphyrin macrocycle by addition of four b,b 0fused butano or benzo groups might affect the redox potentials and electron transfer mechanisms of these copper(II) porphyrins. 1,2 A number of meso and/or b-substituted copper porphyrins have been synthesized and characterized as to their spectroscopic properties and electrochemistry 1,2,12,13 and these synthetic copper porphyrins have been the subject of numerous investigations.…”

Copper-catalyzed aerobic oxidative coupling: From ketone and diamine to pyrazine

“…Cu(II) signal was detected during the reaction ( Fig. 2A ) ( 52 , 53 ). In addition, when 5,5-dimethyl-1-pyrroline N -oxide (DMPO) was added to the reaction, the signal corresponding to DMPO–O(H) was identified ( Fig.…”

Chapter 2. Computational approaches for simulating motional EPR spectra

“…Examples include systems with electron spins up to S = 7/2 78 and copper(II) porphyrin with hyperfine coupling to four 14 N atoms. 79 5 Bridging MD calculations with the simulation of EPR spectra 5.1 Simulation of EPR using MD data indirectly In the last two decades MD simulations of complex molecular systems have emerged as an important tool that improves our understanding of the structural and dynamical properties of these systems. [80][81][82] Increasingly, both all-atom and coarse-grained MD simulations have predictive power and can guide the design of novel materials.…”