| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1234265 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2014 | 6 Pages |
•The laurdan optimized geometries for S0 and S1 states were obtained by ab initio and semiempirical methods.•Analysis of the distribution charges on atoms was held.•The MEP calculations show that molecule of laurdan at the ground state has two proton-acceptor centers.•The rate constants of radioactive and non-radioactive processes were calculated for considered object.
Quantum-chemical calculations of ground and excited states of fluorescent probe (laurdan) by ab initio and semiempirical methods were performed. The laurdan optimized geometries of S0 and S1 states were obtained. The influence of laurdan nonrigidity structure on dipole moments and location of energy levels were studied. The specific solvation centers of laurdan were obtained. The rate constants of photoprocesses and fluorescence quantum yield of laurdan in non-polar solvent were calculated.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide
