Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 82, Issue 1, Pages 56-62Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2011.06.061
Keywords
Synthesis; Crystal structure; Vibrational frequency; Electronic absorption spectra; DFT
Categories
Funding
- National Natural Science Foundation of China [51073059, 91023002]
- State Key Development Program for Basic Research of China [2009CB930604]
- Cooperation Project in Industry, Education and Research of Guangdong Province
- Ministry of Education of China [2010B090400123]
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The title compound, 1',3'-dihydrospiro[fluorene-9,2'-Perimidine] has been synthesized and characterized by NMR, ESI-MS, IR, elemental analysis, UV-vis and fluorescence spectroscopy. The crystal structures of the title compound and its co-crsytal with 9-fluorenone have also been determined by X-ray single crystal diffraction. Density functional theory (OFT) calculations and vibrational frequencies have been performed at B3LYP/6-31G* level. The comparisons between the experimental vibrational frequencies and the predicted data show that B3LYP/6-31G* method can simulate the IR of the title compound on the whole. The theoretical electronic absorption spectra have been calculated by using TD-DFT method and compared with the experimental result. The solid-fluorescence determination of the title compound reveals two emission bans at 430 and 590 nm while its co-crystal reveals only one emission band at 590 nm. (C) 2011 Elsevier B.V. All rights reserved.
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