The energies of singlet-singlet transitions in different supramolecular compounds formed by interaction of trans-1,2-bis(4-pyridyl)ethylene (DPyEt) with AgNO3 have been calculated by the TDDFT method. The calculations show that the absorption peaks at 305.7 and 318.3 nm can be assigned to a superposition of the spectra of small suprastructures, e.g., (Ag)(DPyEt)2(NO3), (Ag)2(DPyEt)(NO 3)2, and (Ag)(DPyEt)(NO3). These transitions correspond to the excitation of an electron from the bonding orbital into the antibonding orbital with respect to the C=C bond. Strong absorption bands at 350-360 nm, typical of a solid phase, can be assigned to the transition from the MO of the lone pair of the nitrogen of DPyEt into the antibonding MO with respect to the C=C bond. Such bands are present in the calculated excitation spectra of the (Ag)1(DPyEt)3(NO3)1 and (Ag)2(DPyEt)4(NO3)2 suprastructures.
ASJC Scopus subject areas
- Materials Science (miscellaneous)
- Physical and Theoretical Chemistry
- Inorganic Chemistry