| Literature DB >> 34104983 |
Abstract
Two tautomers of melamine (triamino and imino-diamino) were studied at the BLYP/aug-cc-pVDZ theoretical level. It was found that the two tautomers are bridged with the 1πσ* excited-state reaction path. The high photostability of melamine in water solution was explained with the mechanism of ring deformation which occurs along the 1ππ* excited-state reaction path. The two mechanisms are investigated at the TD BLYP level of theory using the linear interpolation in internal coordinates approach.Entities:
Keywords: Conical intersections S0/S1; Excited states; Melamine; TD DFT calculations; UV absorption spectra
Year: 2021 PMID： 34104983 DOI： 10.1007/s00894-021-04809-x
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810