Theoretical study on the excited-state photoinduced electron transfer facilitated by hydrogen bonding strengthening in the C337–AN/MAN complexes

A TD-DFT study on the hydrogen bonding o

A TD-DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: Strengthening and weakening

✍ Yu-Fang Liu; Da-Peng Yang; De-Heng Shi; Jin-Feng Sun 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 862 KB

## Abstract Time‐dependent density functional theory (TD‐DFT) method was used to study the excited‐state hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doub