Hydrogen bonding and coordination bonding in the electronically excited states of the MOF Cu2 (L)2 (L=5-(4-pyridyl)tetrazole) CH2Cl2: A time-dependent density functional theory study

► Solvent-dependent luminescent MOF was studied by TDDFT. ► Emission mechanism was a ligand to metal charge transition (LMCT). ► 1H NMR and binding energies indicate H-bond weakening in excited states. ► The coordination bonds become stronger in the excited states.