In this work, a potential semiorganic nonlinear optical candidate NH4B[D-(+)-(C4H4O5)](2)center dot H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[D-(+)-(C4H4O5)](2)center dot H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex. In particular, the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and explained.
Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Univ Chinese Acad Sci, Beijing 100049, Peoples R China;Tamkang Univ, Dept Phys, Taipei 25137, Taiwan;Univ Sargodha, Dept Chem, Sargodha 40100, Pakistan
Lei, Chen,Yang, Zhihua,Zhang, Bingbing,et al. The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[D-(+)-C4H4O5](2)center dot H2O: a theoretical perspective[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(37):20089-20096.