Papers by Keyword: Optical Spectrum

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Authors: Xia Wang, Ming Qing Xing
Abstract: Large single crystal of Na2Ni (SO4)2.4H2O (NNSH) was grown for the first time using method of isothermal decrease of supersaturation. The crystal structure of NNSH is determined by single crystal X-ray diffraction method, which is far different from the structure of known nickel sulfate hexahydrate series compounds. The growth habit, optical transmission spectrum and thermal stability are first reported in this paper. Similar optical transmission spectrum with nickel sulfate hexahydrate (NSH) crystal shows that NNSH crystal can also been used as ultraviolet light filter (ULF). The dehydration temperature (tdh) is 132º, which is much higher than commercial available ultraviolet filters, this is correlate with the unique crystal structure of NNSH crystal.
Authors: Yong Hua Guan, Zi Ran Chen, You Hui Xu
Abstract: A novel substance, bi-(2, 4-dihydro-2H-3-(4-N-maleimido) phenyl-1, 3-benzoxazine) isopropane (BMIPBI), was investigated by density functional theory and calculation at the B3LYP/6-311+G* level for its molecular geometric configuration, infrared spectrum, electronic absorption spectrum and thermodynamic properties. The results demonstrated that, in the stable configuration of a BMIPBI molecule, the two side chains of 2, 4-dihydro-2H-3-(4-N-maleimido) phenyl-1, 3-benzoxazine connecting with both ends of the isopropane were not in the same plane, and the two side chains were rather different in structure. The minimal energy jump of gaseous molecules located at 533 nm, corresponding to π→π* jump of HOMO→LUMO. Along with the increase of the solvent’s polarity, the minimal energy absorption wavelength shifted to blue, mainly originated from changes in the transition properties, corresponding to π→π* jump of HOMO→LUMO+1. At 298.15 K and standard atmospheric pressure, the standard molar formation enthalpy and standard molar formation free energy of formation of the TMIPT molecule was-1212.46 and-532. 94 kJ/mol, respectively.
Authors: L.G. Gerchikov, V.F. Masterov, T.R. Stepanova, H.M. Gibbs, G. Khitrova, N.N. Faleev
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