Department of Chemistry and Chemical Technology, Vidyasagar University, Midnapore, 721 102, W.B, India.
J Mol Model. 2010 May;16(5):831-9. doi: 10.1007/s00894-009-0578-y. Epub 2009 Sep 18.
Potential energy (PE) curves for the intramolecular proton transfer in the ground (GSIPT) and excited (ESIPT) states of 3-hydroxy-flavone (3HF) and 5-hydroxy-flavone (5HF) were studied using DFT/B3LYP (6-31G (d,p)) and TD-DFT/B3LYP (6-31G (d,p)) level of theory respectively. Our calculations suggest the non-viability of ground state intramolecular proton transfer for both the compounds. Calculated PE curves of 3HF for the ground and excited singlet states proton transfer process explain its four state laser diagram. Excited states PE calculations support the ESIPT process to both 5HF and 3HF. The difference in ESIPT emission process of 3HF and 5HF have been explained in terms of HOMO and LUMO electron distribution of the enol and keto tautomer of these two compounds.
采用 DFT/B3LYP（6-31G（d，p））和 TD-DFT/B3LYP（6-31G（d，p））理论水平，分别研究了在基态（GSIPT）和激发态（ESIPT）中 3-羟基黄酮（3HF）和 5-羟基黄酮（5HF）分子内质子转移的势能曲线。我们的计算表明，这两种化合物的基态分子内质子转移都是不可行的。计算得到的 3HF 基态和激发单线态质子转移过程的势能曲线解释了其四态激光图。激发态势能计算支持 5HF 和 3HF 的 ESIPT 过程。根据这两种化合物的烯醇和酮式互变异构体的 HOMO 和 LUMO 电子分布，解释了 3HF 和 5HF 的 ESIPT 发射过程的差异。
