Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach
| Autor: | Shinji Aono, Tomohiro Seki, Hajime Ito, Shigeyoshi Sakaki |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
education.field_of_study
Materials science Isocyanide Population Solvation 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials QM/MM Crystal chemistry.chemical_compound General Energy chemistry Excited state Physical chemistry Physical and Theoretical Chemistry Triplet state 0210 nano-technology Phosphorescence education |
| Zdroj: | The Journal of Physical Chemistry C. 123:4773-4794 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.8b10602 |
| Popis: | We theoretically investigated phenyl(phenyl isocyanide) gold(I) (PhNC)Au(Ph) 1 and phenyl(dimethylphenyl isocyanide) gold(I) (dimPhNC)Au(Ph) 2 in crystal using our periodic quantum mechanics/molecular mechanics (QM/MM) method based on the self-consistent point charges to elucidate interesting mechano-chemical changes of absorption and emission spectra of 1 and 2 in crystal. To characterize 1 and 2 in crystal, their absorption and emission spectra in crystal were compared to those in gas phase and CHCl3 solvent, where a three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) was employed to incorporate solvation effect. To investigate the phosphorescence spectrum in crystal, we optimized the geometry of the molecule at the triplet state in crystal which had ground-state geometry because the population of the excited state is generally very small. The QM/MM calculations showed that 1 formed two polymorphs 1b and 1y, 2 formed two polymorphs 2b and 2g, and 1y was more stable tha... |
| Databáze: | OpenAIRE |
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