The investigations of one-dimensional periodic associations of benzo-2,1,3-chalcogendiazoles have been carried out by the elongation method. S, Se and Te chalcogens have been in use. For the polymers, band structures and local densities of states were extracted from ab initio calculations of electronic structure of the 15 units' oligomers. Static electric (hyper)polarizabilities were studied by the elongation finite-field method.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry