Direct versus mediated through-space magnetic interactions: A first principles, bottom-up reinvestigation of the magnetism of the pyridyl-verdazyl:hydroquinone molecular co-crystal

Chemistry : a European Journal
Joaquim JornetJ J Novoa

Abstract

The mechanism of the magnetic interaction in the pyridyl-verdazyl radical:hydroquinone (pyvd:hq) molecular co-crystal is important as it has been suggested to originate by a unique "mediated through-space" magnetic interaction. This interaction was proposed to magnetically connect two nonadjacent pyridyl-verdazyl radicals within a pi stack, where adjacent radicals pile up in a head-over-tail orientation. The connection is made through a third radical sitting between the previous two mediated radicals. Given the relevance of this proposal, we decided to reinvestigate the magnetic properties of this co-crystal by using our recently proposed first-principles "bottom-up" procedure. Based on B3LYP/6-31+G(d) and CASSCF(6,6)/6-31+G(d) calculations (the results of which are identical to those provided by CASSCF(10,10)/6-31+G(d) calculations), we have computed the microscopic J(AB) values for all direct through-space magnetic interactions between nearby pyridyl-verdazyl radicals. The magnetic interactions give rise to two dominant values of similar strength: -56 and -54 cm(-1) at the B3LYP level, which are calculated as -38 and -31 cm(-1) at the CASSCF(6,6) and CAS(10,10) levels (all other interactions being smaller than |1| cm(-1)). Th...Continue Reading

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