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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).
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 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. 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).