Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419364 | Journal of Molecular Structure: THEOCHEM | 2006 | 5 Pages |
Abstract
The S0 and S1 structures, excitation energies, intramolecular proton transfer reactions of Tropolone (TRN) and its complexes with water were investigated by DFT, TD-DFT, CASSCF and MP2 methods. Structure analysis indicates that the S1 structure of TRN monomer is nonplanar, which is consistent with the experimental results. The role of water acting as a bridge between tautomers was also discussed. Orbital analysis concludes that the S1 states of TRN-(H2O)n (n = 0-2) complexes come from Ï â Ï* transitions. The adiabatic excitation energies of TRN, TRN-H2O, TRN-(H2O)2 are 74.71, 79.26 and 77.43 kcal/mol at CASSCF(10, 8)/cc-pVDZ level, which agree with the available experimental values, and at TD-DFT/6-31g(d, p) level the vertical excitation energies are 88.61, 82.59 and 88.37 kcal/mol, respectively. The proton transfer energy profile indicates that the water complexing to TRN leads to the proton transfer more difficult.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Kemei Pei, Yufang Ma, Xuming Zheng,