Dissymmetry model of molecular polarizability divided into some layers within a sphere,some rules and sequence according to the magnitude of polarizability replaced by bond refraction for many groups have been suggest...Dissymmetry model of molecular polarizability divided into some layers within a sphere,some rules and sequence according to the magnitude of polarizability replaced by bond refraction for many groups have been suggested.The relationship between the dissymmetry of molecular polarizability arrounding the dissymmetric carbon atom and the direction of optical activity has been discussed .The accuracy is above 95 persent to use our model and rules to determine over 6000 compounds of optical activity.展开更多
The title compound [HphenNO2]+NO3- has been prepared and characterized by elemental analysis, electronic absorption spectroscopy, TG/DTA, IR, 1H and 13C NMR spectro- scopy. Single-crystal X-ray structure determination...The title compound [HphenNO2]+NO3- has been prepared and characterized by elemental analysis, electronic absorption spectroscopy, TG/DTA, IR, 1H and 13C NMR spectro- scopy. Single-crystal X-ray structure determination of the title compound was also carried out. It crystallizes in monoclinic, space group Cc with a = 13.861(3), b = 10.142(2), c = 8.7320(17) ? b = 103.70(3)? C12H8N4O5, Mr = 288.22, V = 1192.6(4) 3, Z = 4, Dc = 1.605 g/cm3 , F(000) = 592, (MoK) = 0.129 mm-1, R = 0.0439, wR = 0.1125 and GOF =1.114. In the crystal lattice, the molecules create a network structure through hydrogen bonds. The second order optical non- linearity was performed by quantum chemical method, showing the title compound has higher molecular hyper polarizability value (?= 24.66×10-30 esu).展开更多
The formulations of the finite-field approach to calculate the linear and non-linear optical coefficients (i, (ij, (ijk and (ijkl of a molecular system with different symmetries have been deduced and summarized. The p...The formulations of the finite-field approach to calculate the linear and non-linear optical coefficients (i, (ij, (ijk and (ijkl of a molecular system with different symmetries have been deduced and summarized. The possible choices of the energy sets of the 48 frequent point groups have been optimized and categorized into 11 classes. With the restriction of symmetry operators, a minimum of 9, no more than 21 energy points have to be calculated in order to determine the coefficients, except in the case of the first class to which C1 point group belongs and in which the 34 non-relative energy points selected in our uniform and general scheme are all needed. The symmetric operators that cause some of the tensor components to vanish have been demonstrated as well.展开更多
文摘Dissymmetry model of molecular polarizability divided into some layers within a sphere,some rules and sequence according to the magnitude of polarizability replaced by bond refraction for many groups have been suggested.The relationship between the dissymmetry of molecular polarizability arrounding the dissymmetric carbon atom and the direction of optical activity has been discussed .The accuracy is above 95 persent to use our model and rules to determine over 6000 compounds of optical activity.
文摘The title compound [HphenNO2]+NO3- has been prepared and characterized by elemental analysis, electronic absorption spectroscopy, TG/DTA, IR, 1H and 13C NMR spectro- scopy. Single-crystal X-ray structure determination of the title compound was also carried out. It crystallizes in monoclinic, space group Cc with a = 13.861(3), b = 10.142(2), c = 8.7320(17) ? b = 103.70(3)? C12H8N4O5, Mr = 288.22, V = 1192.6(4) 3, Z = 4, Dc = 1.605 g/cm3 , F(000) = 592, (MoK) = 0.129 mm-1, R = 0.0439, wR = 0.1125 and GOF =1.114. In the crystal lattice, the molecules create a network structure through hydrogen bonds. The second order optical non- linearity was performed by quantum chemical method, showing the title compound has higher molecular hyper polarizability value (?= 24.66×10-30 esu).
基金the National Science Foundation of China (69978021), Fujian Provincial National Science Foundation of China (E9910030) and State
文摘The formulations of the finite-field approach to calculate the linear and non-linear optical coefficients (i, (ij, (ijk and (ijkl of a molecular system with different symmetries have been deduced and summarized. The possible choices of the energy sets of the 48 frequent point groups have been optimized and categorized into 11 classes. With the restriction of symmetry operators, a minimum of 9, no more than 21 energy points have to be calculated in order to determine the coefficients, except in the case of the first class to which C1 point group belongs and in which the 34 non-relative energy points selected in our uniform and general scheme are all needed. The symmetric operators that cause some of the tensor components to vanish have been demonstrated as well.
