Theoretical studies on the photophysical properties of luminescent pincer gold(iii) arylacetylide complexes: the role of π-conjugation at the C-deprotonated [C^N^C] ligand† †Electronic supplementary information (ESI) available: Experimental details of synthesis, characterization, and photophysical properties of complex 3-endo, additional computational details, and the Cartesian coordinates of the optimized structures. CCDC 1034529. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03697b

نویسندگان

  • Glenna So Ming Tong
  • Kaai Tung Chan
  • Xiaoyong Chang
  • Chi-Ming Che
چکیده

1. Experimental Details. a. Synthesis b. Characterizations c. X-ray data, and d. Spectroscopic properties 2. Computational Details a. State specific calculation procedures b. Radiative decay rate calculations c. Non-radiative decay rate calculations d. Further references 3. Further calculation results a. TDDFT results at the optimized S0 geometries b. Radiative decay rate calculations c. Non-radiative decay rate calculations d. Justification of using PBE0 in predicting the relative energies of 3IL and 3LLCT excited states 4. Coordinates for the optimized S0, 3IL, and 3LLCT excited states

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The interplay between fluorescence and phosphorescence with luminescent gold(i) and gold(iii) complexes bearing heterocyclic arylacetylide ligands† †Electronic supplementary information (ESI) available: Experimental details of synthesis, characterization, photophysical data and additional computational details. CCDC 1499919–1499921. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc03775e Click here for additional data file. Click here for additional data file.

State Key Laboratory of Synthetic Chem Materials, Department of Chemistry, The U Hong Kong SAR, China. E-mail: tongsm@hk Department of Chemistry, The University o Department of Chemistry, HKU Shenzhen Shenzhen 518053, China † Electronic supplementary information synthesis, characterization, photophysica details. CCDC 1499919–1499921. For ES other electronic format see DOI: 10.1039/ Cite this: C...

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C–H bond activation induced by thorium metallacyclopropene complexes: a combined experimental and computational study† †Electronic supplementary information (ESI) available: Cartesian coordinates of all stationary points optimized at B3PW91-PCM level. CCDC 1058993–1058998. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01684c Click here for additional data file. Click here for additional data file.

Department of Chemistry, Beijing Normal U [email protected]; [email protected]; Fax: Institut für Anorganische und Analyti Braunschweig, Hagenring 30, 38106 Brau tu-bs.de; Fax: +49-531-3915387; Tel: +49-53 † Electronic supplementary information ( all stationary points optimized at B3PW9 For ESI and crystallographic data in CI 10.1039/c5sc01684c ‡ These authors contributed equally to th Cite this: ...

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عنوان ژورنال:

دوره 6  شماره 

صفحات  -

تاریخ انتشار 2015