Article ID Journal Published Year Pages File Type
5391961 Chemical Physics Letters 2006 6 Pages PDF
Abstract
The effects of restricted rotations on the g tensor components of the 2,2′-diphenyl-1-picrylhydrazyl neutral radical (DPPH) are investigated. Very good agreement with those determined experimentally. These excellent results indicate that it is possible to accurately compute the g tensors of large and floppy neutral organic molecules.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Effects of restricted rotations and solvents on the calculated 2,2′-diphenyl-1-picrylhydrazyl g tensors
Authors
, ,