Mapping the triplet potential energy surface of 1-methyl-8-nitronaphthalene.


Spin-unrestricted calculations and time-dependent DFT were used to characterize structure and reactivity of 1-methyl-8-nitronaphthalene (1) in the triplet state. Four hybrid models (B3LYP, PBE0, MPW1K, BHLYP) with significantly different amount of the exact exchange were employed. The triplet potential energy surface of 1 was mapped by using the UB3LYP and… (More)


Figures and Tables

Sorry, we couldn't extract any figures or tables for this paper.

Slides referencing similar topics