The hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride complexes was investigated by the density functional theory （DFT） and ab inito method in conjunction with 6-311＋＋G（...The hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride complexes was investigated by the density functional theory （DFT） and ab inito method in conjunction with 6-311＋＋G（2d,2p） basis set. The geometries, vibrational frequencies and interaction energies of the complexes were calculated by both standard and CP-corrected methods respectively. Moreover, G3B3 method was employed to estimate the interaction energies. There are C--H…O, N--H…O, N--H…F blue-shifted H-bonds and red-shifted O----H…O H-bond in the complexes. Electron density redistribution and rehybridization contribute to the N--H and C--H blue shifts. All geometric reorganizations contribute to the N--H blue shifts and partial geometric reorganizations contribute to the C--H blue shifts. The geometric reorganizations of the complex C except ZH（5）-O（4）-C（1） contribute to the O----H red shift. For the N--H blue shifts, the effect of r（N--O） variation on the N--H blue shifts is larger than that of ZH-N-O variation. Rehybridization plays a dominant role in the degree of N--H blue shifts, whereas the electron density redistribution contributes more to the degree of C--H blue shifts than the other effects do.展开更多
Chemical modifications by incorporating organic dye molecules in polymethylmethacrylate (PMMA) matrix may open up the possibility of the development of smart materials. In the present work, Kiton red-620 laser dye is ...Chemical modifications by incorporating organic dye molecules in polymethylmethacrylate (PMMA) matrix may open up the possibility of the development of smart materials. In the present work, Kiton red-620 laser dye is embedded in synthesized PMMA matrix by chemical doping process. The spectral investigations of Kiton red-620 doped PMMA matrix has been carried out using FTIR, UV-visible and photoluminescence spectrophotometers. FTIR study showed that the absorption band region 1800 - 1000 cm-1 becomes sharper with the concentration of dye in PMMA matrix. UV-visible and photoluminescence study showed that a slight shifting appears in the absorption spectra, emission spec- tra and intensity of emission peaks as concentration of dye increases in PMMA matrix.展开更多
文摘The hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride complexes was investigated by the density functional theory （DFT） and ab inito method in conjunction with 6-311＋＋G（2d,2p） basis set. The geometries, vibrational frequencies and interaction energies of the complexes were calculated by both standard and CP-corrected methods respectively. Moreover, G3B3 method was employed to estimate the interaction energies. There are C--H…O, N--H…O, N--H…F blue-shifted H-bonds and red-shifted O----H…O H-bond in the complexes. Electron density redistribution and rehybridization contribute to the N--H and C--H blue shifts. All geometric reorganizations contribute to the N--H blue shifts and partial geometric reorganizations contribute to the C--H blue shifts. The geometric reorganizations of the complex C except ZH（5）-O（4）-C（1） contribute to the O----H red shift. For the N--H blue shifts, the effect of r（N--O） variation on the N--H blue shifts is larger than that of ZH-N-O variation. Rehybridization plays a dominant role in the degree of N--H blue shifts, whereas the electron density redistribution contributes more to the degree of C--H blue shifts than the other effects do.
文摘Chemical modifications by incorporating organic dye molecules in polymethylmethacrylate (PMMA) matrix may open up the possibility of the development of smart materials. In the present work, Kiton red-620 laser dye is embedded in synthesized PMMA matrix by chemical doping process. The spectral investigations of Kiton red-620 doped PMMA matrix has been carried out using FTIR, UV-visible and photoluminescence spectrophotometers. FTIR study showed that the absorption band region 1800 - 1000 cm-1 becomes sharper with the concentration of dye in PMMA matrix. UV-visible and photoluminescence study showed that a slight shifting appears in the absorption spectra, emission spec- tra and intensity of emission peaks as concentration of dye increases in PMMA matrix.
基金National Natural Science Foundation of China(22208275,52063028)College Students’Innovative Entrepreneurial Training(S202210762003,X202210762017,X202210762123)+1 种基金PhD Startup Fund of Xinjiang Normal University(XJNUBS1907)Innovation Team for Monitoring of Emerging Contaminants and Biomarkers(2021D14017)。
