Three s-triazine derivatives have been synthesized and their structures been de-termined.These are Compound I:2,4-dimethyl-6-(p-N,N-dimethylaminostyryl)-s-triazine(abbre-viated to NMe-1),Compound II:2,4-dimethyl-6-(p-...Three s-triazine derivatives have been synthesized and their structures been de-termined.These are Compound I:2,4-dimethyl-6-(p-N,N-dimethylaminostyryl)-s-triazine(abbre-viated to NMe-1),Compound II:2,4-dimethyl-6-(p-N,N-diethylaminostyryl)-s-triazine(to NEt-1),and Compound III:2-methyl-4,6-bis(p-N,N-dimethylaminostyryl)-s-triazine(NMe-2).NMe-1 and NEt-1 molecules belong to the D-π-A type with a one-dimensional charge-transfer character.NMe-1 crystallizes to centrosymmetric P1 space group,while NEt-1 to non-centrosymmetric polar Cc space group with all of the molecular charge-transfer axes taking the same orientation.Under the irradiation of 1064 nm fundamental laser,NEt-1 powder crystals radiate a 2-order harmonic light with an intensity 46.8 times that of urea.TheΛtyped NMe-2 molecule,which has a two-dimensional charge-transfer character,crystallizes to polar P21 space group.Its powder crystals exhibit a 2-order harmonic intensity 46.2 times that of urea.The quantum chemical cal-culations and tensor analyses have been carried out to reveal the dependence of the macro 2-order nonlinear optical(NLO)efficiency on the micro 2-order NLO coefficients(β)and on the crystalline packing styles.展开更多
基金the National Natural Science Foundation of China(Grant Nos.20472044&20172034)the PhD.Programs Foundation of the Ministry of Education of China.
文摘Three s-triazine derivatives have been synthesized and their structures been de-termined.These are Compound I:2,4-dimethyl-6-(p-N,N-dimethylaminostyryl)-s-triazine(abbre-viated to NMe-1),Compound II:2,4-dimethyl-6-(p-N,N-diethylaminostyryl)-s-triazine(to NEt-1),and Compound III:2-methyl-4,6-bis(p-N,N-dimethylaminostyryl)-s-triazine(NMe-2).NMe-1 and NEt-1 molecules belong to the D-π-A type with a one-dimensional charge-transfer character.NMe-1 crystallizes to centrosymmetric P1 space group,while NEt-1 to non-centrosymmetric polar Cc space group with all of the molecular charge-transfer axes taking the same orientation.Under the irradiation of 1064 nm fundamental laser,NEt-1 powder crystals radiate a 2-order harmonic light with an intensity 46.8 times that of urea.TheΛtyped NMe-2 molecule,which has a two-dimensional charge-transfer character,crystallizes to polar P21 space group.Its powder crystals exhibit a 2-order harmonic intensity 46.2 times that of urea.The quantum chemical cal-culations and tensor analyses have been carried out to reveal the dependence of the macro 2-order nonlinear optical(NLO)efficiency on the micro 2-order NLO coefficients(β)and on the crystalline packing styles.
