The present study is designed to simulate and study the production of single crystals of semi-organic non-linear optical Glycine Sodium Nitrate (GSN) by using hyper6 software and experimentally by slow evaporation tec...The present study is designed to simulate and study the production of single crystals of semi-organic non-linear optical Glycine Sodium Nitrate (GSN) by using hyper6 software and experimentally by slow evaporation technique. This work has investigated the molecular properties of the crystals using the density functional theory to obtain the infrared spectrum of the crystal by simulation. The FTIR investigation of growing crystal has shown that the spectrum of the GSN crystal compared to simulation evaluation is similar;the only difference is in the range of 1.9% to 2.75% of wavelength peak values. The ultraviolet experimental measurement of the GSN molecule reveals the possibility of non-linear properties due to the spectrum cutoff in the wavelength peak of 301 nm. There was a significantly positive correlation between simulation and experimental assessment.展开更多
Nitro aromatic compound can be obtained in high yields via nitration of aromatic compound with wet carbon-based solid acid and NaNO_3 under solvent free oxidation at room temperature.
Some ion-associated species existed possibly in NaNO3 solution were investigated via the ab-initio method. The hydrated ion parings, triple and multiple ion clusters in NaNO3 solution are all analogous to those in Mg...Some ion-associated species existed possibly in NaNO3 solution were investigated via the ab-initio method. The hydrated ion parings, triple and multiple ion clusters in NaNO3 solution are all analogous to those in Mg（NO3）2 system except that the bi-dentate structures can not be formed. Only one solvent-shared ion paring has larger v1-NO3^- frequency than the hydrated NO3^- ion. And all triple clusters with two hydrated Na^＋ ions and one NO3^- have larger v1-NO3^- frequency than the hydrated NO3^- ion. The ion association process in NaNO3 solution is predicted as free ions→solvent-separated ion pairings→solvent-shared ion pairings→solvent-shared triple ion clusters→contact triple ion clusters→contact multiple ion clusters→amorphous NaNO3, which is not analogous to that in MgSO4 but those in Mg（NO3）2 and Mg（ClO4）2 systems.展开更多
文摘The present study is designed to simulate and study the production of single crystals of semi-organic non-linear optical Glycine Sodium Nitrate (GSN) by using hyper6 software and experimentally by slow evaporation technique. This work has investigated the molecular properties of the crystals using the density functional theory to obtain the infrared spectrum of the crystal by simulation. The FTIR investigation of growing crystal has shown that the spectrum of the GSN crystal compared to simulation evaluation is similar;the only difference is in the range of 1.9% to 2.75% of wavelength peak values. The ultraviolet experimental measurement of the GSN molecule reveals the possibility of non-linear properties due to the spectrum cutoff in the wavelength peak of 301 nm. There was a significantly positive correlation between simulation and experimental assessment.
文摘Nitro aromatic compound can be obtained in high yields via nitration of aromatic compound with wet carbon-based solid acid and NaNO_3 under solvent free oxidation at room temperature.
基金Supported by the National Natural Science Foundation of China(No.20772048)
文摘Some ion-associated species existed possibly in NaNO3 solution were investigated via the ab-initio method. The hydrated ion parings, triple and multiple ion clusters in NaNO3 solution are all analogous to those in Mg（NO3）2 system except that the bi-dentate structures can not be formed. Only one solvent-shared ion paring has larger v1-NO3^- frequency than the hydrated NO3^- ion. And all triple clusters with two hydrated Na^＋ ions and one NO3^- have larger v1-NO3^- frequency than the hydrated NO3^- ion. The ion association process in NaNO3 solution is predicted as free ions→solvent-separated ion pairings→solvent-shared ion pairings→solvent-shared triple ion clusters→contact triple ion clusters→contact multiple ion clusters→amorphous NaNO3, which is not analogous to that in MgSO4 but those in Mg（NO3）2 and Mg（ClO4）2 systems.
