Title : Environmental photochemistry of nitro-PAHs: direct observation of ultrafast intersystem crossing in 1-nitropyrene.

Pub. Date : 2008 Jul 17

PMID : 18572893






1 Functional Relationships(s)
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1 CIS/6-31G(d,p) calculations predict planarization of the nitro-aromatic torsional angle as the major nuclear relaxation coordinate, from 32.8 degrees at the HF/6-31G(d,p) level of theory in the ground state (27.46 degrees at B3LYP/6-31++G(d,p)) to 0.07 degrees in the S1 state. nitro suppressor of cytokine signaling 5 Homo sapiens