A Quantum Chemical Study on Structures and Electronic (Hyper)polarizabilities of 2,2′-Biselenophene Rotamers
Figure 2
Simulated gas-phase Raman (a) and IR (b) spectra of 2,2′-biselenophene antigauche and syngauche conformations. Lorentz line shapes with half-width of 10 cm−1 are used. PBE0/6-31+pdd′ results.