Quantum chemical calculations on some possible equilibrium geometries of C24O2 isomers derived from C24 （D6） and C24O have been performed using density functional theory （DFT） method. The geometric and electronic ...Quantum chemical calculations on some possible equilibrium geometries of C24O2 isomers derived from C24 （D6） and C24O have been performed using density functional theory （DFT） method. The geometric and electronic structures as well as the relative energies and thermal stabilities of various C24O2 isomers at the ground state have been calculated at the B3LYP/6-31G（d） level of theory. And the 1,4,2,5-C24O2 isomer was found to be the most stable geometry where two oxygen atoms were added to the longest carbon-carbon bonds in the same pentagon from a thermodynamic point of view. Based on the optimized neutral geometries, the vertical ionization potential and vertical electron affinity have been obtained. Meanwhile, the vibrational frequencies, IR spectrum, and 13C chemical shifts of various C24O2 isomers have been calculated and analyzed.展开更多
A new organic dye, trans-4-[4'-(N-hydroxyethyl-N-methylamino)styryl]-N-methylpyridinium p-toluene sulfonate (HMASPS) has been synthesized and its structure has been determined. Pumped with a 1064 nm, 50 ps laser p...A new organic dye, trans-4-[4'-(N-hydroxyethyl-N-methylamino)styryl]-N-methylpyridinium p-toluene sulfonate (HMASPS) has been synthesized and its structure has been determined. Pumped with a 1064 nm, 50 ps laser pulses, 0.05 mol/L HMASPS/DMF solution showed the two-photon pumped (TPP) output/input efficiency of 8.4% which is higher than that of trans-4-[p-(N-hydroxyethyl-N-methylamino) styryl]-N-methylpyridinium iodide (ASPI)(1) at the same pump level.展开更多
文摘Quantum chemical calculations on some possible equilibrium geometries of C24O2 isomers derived from C24 （D6） and C24O have been performed using density functional theory （DFT） method. The geometric and electronic structures as well as the relative energies and thermal stabilities of various C24O2 isomers at the ground state have been calculated at the B3LYP/6-31G（d） level of theory. And the 1,4,2,5-C24O2 isomer was found to be the most stable geometry where two oxygen atoms were added to the longest carbon-carbon bonds in the same pentagon from a thermodynamic point of view. Based on the optimized neutral geometries, the vertical ionization potential and vertical electron affinity have been obtained. Meanwhile, the vibrational frequencies, IR spectrum, and 13C chemical shifts of various C24O2 isomers have been calculated and analyzed.
基金This tvork was supported by the grant for state key program of China by the National NaturalScience Foundation of China, al
文摘A new organic dye, trans-4-[4'-(N-hydroxyethyl-N-methylamino)styryl]-N-methylpyridinium p-toluene sulfonate (HMASPS) has been synthesized and its structure has been determined. Pumped with a 1064 nm, 50 ps laser pulses, 0.05 mol/L HMASPS/DMF solution showed the two-photon pumped (TPP) output/input efficiency of 8.4% which is higher than that of trans-4-[p-(N-hydroxyethyl-N-methylamino) styryl]-N-methylpyridinium iodide (ASPI)(1) at the same pump level.
