Chemical Physics Letters, Vol.724, 86-89, 2019
The C-13 nuclear magnetic shielding constants at the singlet excited states in CH2CCH2, CH2O, CH3CHO, CH3NH2, and CO
Quantum-chemical calculations of excited state nuclear shielding constants are reported for singlet states in CH2CCH2, CH2O, CH3CHO, CH3NH2, and CO. The multiconfigurational self-consistent field method is used to account for static correlation in the excited states. With one exception, the molecules considered had larger shielding constants in their excited states than in their ground states. This tendency towards deshielding is rationalized using the sum-over-states expression for magnetic response.