Roy Ria Sinha, Ghosh Subhadip, Hatua Kaushik, Nandi Prasanta K
Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, 711 103, India.
J Mol Model. 2021 Feb 5;27(3):74. doi: 10.1007/s00894-021-04688-2.
A number of superalkali (MO / MS; M = Li, Na, K)-doped borazine and hexalithio borazine complexes are considered for the theoretical study of their electronic structure and quadratic polarizability. Electron-rich O/S atom of superalkali species remains very close to one boron atom of the ring through non-covalent interaction. The first-hyperpolarizability increases rather significantly upon superalkali doping. The chosen complexes possess diffuse excess electron which is located on the superpalkali moiety of borazine complexes and at the ring site of lithiated borazines. First-hyperpolarizability of MO(S)@BNLi complexes are significantly larger than that of the corresponding MO(S)@BNH complexes. The magnitude of first-hyperpolarizability of LiS@BNLi is larger than that of LiS@BNH by about three orders of magnitude.
为了对其电子结构和二次极化率进行理论研究，考虑了多种超碱（MO / MS；M = Li、Na、K）掺杂的硼嗪和六锂化硼嗪配合物。超碱物种中富含电子的O/S原子通过非共价相互作用与环中的一个硼原子保持非常接近的距离。超碱掺杂后，第一超极化率显著增加。所选配合物具有位于硼嗪配合物的超碱部分和锂化硼嗪的环位点上的弥散过量电子。MO(S)@BNLi配合物的第一超极化率明显大于相应的MO(S)@BNH配合物。LiS@BNLi的第一超极化率大小比LiS@BNH的大大约三个数量级。
