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Exploring chromophores which determine band gap sizes and nonlinear optical(NLO)activity is of importance for material design.In this study,the electronic structures and optical properties of a class of the semiorganic NLO materials ASr[C4H2O6B(OH)2]·4H2O(A = K and Rb)and simulated virtual compounds ASr[C4O6B(OH)2]·4H2O(A = K and Rb)with C]C bonding after removing H atoms have been investigated to clarify the role of microscopic units.It was found that introducing p-conjugated microscopic units could increase the SHG effect but decrease the band gap.Whether the band gap red shift or the electronic transfer induced by π-conjugated microscopic units should be responsible for the change of the SHG effect is explored by combining the electronic structure,SHG density and molecular orbital analysis.