New boron-capped cage manganese(II) complex with terminal thiophene-2-carboxaldehyde groups: Crystal structure and density functional theory investigation for electron transfer.

A metal-containing clathrochelate complex [Mn 2 I I (hmbd) 3 [(5–ftba) 2 ·Et 3 NH·CH 3 OH has been synthesized with 2-hydroxy-5-methyl-1,3-benzenedicarboxaldehyde dioxime (abbreviated as H 3 hmbd) and 5-formyl-2-thiopheneboronic acid (abbreviated as 5-ftba) by template method and characterized by elemental analysis, IR spectra, MS and single-crystal X-ray diffraction. Density functional theory (DFT) calculations have been performed to further understand the geometry, electronic structure and nature of electron transfer under various electric fields. Mayer bond order (MBO) analysis, electron localization function (ELF) analysis and atoms in molecules (AIM) analysis were carried out to study the electronic structure and the structural stability under applied electric fields. The deviation of natural population analysis (NPA) charge together with the charge density difference (CDD) plots in various electric fields was plotted to research the electron transfer process under applied electric fields. The density of states (DOS) analysis, distribution of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the energy of the HOMO-LUMO gap (HLG) analysis were investigated to reveal the nature of electron transfer under the applied electric field. Image 1 • A boron-capped cage manganese(II) clathrochelate complex was synthesized. • Single-crystal X-ray diffraction analysis was carried out to study the crystal structure. • MBO, ELF, AIM analysis under applied electric fields. • CDD, DOS, HOMO, LUMO, and HOMO-LUMO gap analysis under the applied electric fields. [ABSTRACT FROM AUTHOR]