The three newly synthesized imidazopyridine derivatives bearing inter/intramolecular hydrogen bond were computationally investigated. The quasi stable seven-membered ring systems of the compounds assisted by the intramolecular hydrogen bond exhibited distinct luminescence depending on the surrounding media; in solution, in frozen solution and in solid state. The interesting luminescent properties were studied by means of a series of quantum chemical calculations; i.e., DFT, TDDFT, CASSCF/CASPT2, ADC(2), CC2 and CCSD(T). The stability of the quasi π-conjugated rings was found to be regulated by the delicate balance between intramolecular steric hindrance and intra/intermolecular hydrogen bond strength. The excited state dynamics was explored by the surface hopping trajectory calculations which reproduced the ESIPT process in the first excited singlet state.

通过计算研究了三种新的带有间/分子间氢键的咪唑并吡啶衍生物。由分子内氢键辅助的化合物的准稳定的七元环系统，根据周围的介质表现出不同的发光。溶液，冷冻溶液和固态。通过一系列量子化学计算研究了有趣的发光性质。即DFT，TDDFT，CASSCF / CASPT2，ADC（2），CC2和CCSD（T）。发现准π共轭环的稳定性由分子内空间位阻与分子内/分子间氢键强度之间的微妙平衡调节。