Design and Synthesis of Novel White-Light-Emitting Small Molecules

• Main Authors: Sin-Kai Fang, 方信凱
• Other Authors: Kew-Yu Chen
• Format: Others
• Language: en_US
• Published: 2014
• Online Access: http://ndltd.ncl.edu.tw/handle/6fdbq3

碩士 === 逢甲大學 === 化學工程學系 === 102 === A white-light-emitting small molecule (1) was synthesized and characterized by single-crystal X-ray diffraction. Compound 1 undergoes an excited-state intramolecular proton transfer (ESIPT) reaction, resulting in a tautomer that is in equilibrium with the normal species, exhibiting a dual emission that covers almost all of the visible spectrum and consequently generates white light. Furthermore, the geometric structures, frontier molecular orbitals (MOs) and the potential energy curves for 1 in the ground and the first singlet excited state were fully rationalized by density functional theory (DFT) and time-dependent DFT calculations. The results show that the forward ESIPT and backward ESIPT may happen on the same timescale, enabling the excited-state equilibrium to be established.