Wang Mengmeng, Li Wei, Lu Fangchao, Ding Xunlei
Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Huilongguan, Beijing, 102206, China.
Institute of Clusters and Low Dimensional Nanomaterials, North China Electric Power University, Beijing, 102206, China.
J Mol Model. 2020 Feb 3;26(3):46. doi: 10.1007/s00894-020-4303-1.
The interaction of corresponding molecular building blocks of the complexes A···BX would provide valuable information to quickly estimate the properties of the solar cell. In this work, the H···X hydrogen bond between the organic cations A (CHNH, NHCHNH, NHCHOH) and the inorganic anions BX (B = Sn, Pb, X = F, Cl, Br, I) were studied by theoretical calculation at the B3LYP-D3/ma-def2-TZVP level to investigate the stability of the complexes A···BX. The strength of H···X hydrogen bond is enhanced in the order of NHCHNH < CHNH < NHCHOH, Sn < Pb, and weakened in the order of F > Cl > Br > I, indicating that the complexes A···BX enhances with the increase of electron donating ability of B and the decrease of electron donating ability of X, and application of the substituent A = NHCHOH may be effective to enhance the stability of perovskite and replace the toxic metal Pb by Sn. Graphical abstract.
配合物A···BX相应分子构建单元之间的相互作用将为快速评估太阳能电池的性能提供有价值的信息。在本工作中，通过在B3LYP-D3/ma-def2-TZVP水平上进行理论计算，研究了有机阳离子A（CHNH、NHCHNH、NHCHOH）与无机阴离子BX（B = Sn、Pb，X = F、Cl、Br、I）之间的H···X氢键，以研究配合物A···BX的稳定性。H···X氢键的强度按NHCHNH < CHNH < NHCHOH、Sn < Pb的顺序增强，按F > Cl > Br > I的顺序减弱，这表明配合物A···BX随着B给电子能力的增强和X给电子能力的减弱而增强，并且取代基A = NHCHOH的应用可能有效地提高钙钛矿的稳定性并以Sn替代有毒金属Pb。图形摘要。
