Showing papers by "Xingfa Gao published in 2017"
TL;DR: In this paper, the structural and chemical relationship between graphdiyne-like carbon nanostructures and carbon honeycomb frameworks (CHFs) has been investigated using density functional theory calculations.
21 citations
TL;DR: It is reported that aryl borons can be linked together through isocyanides to form stable and easily accessible low-dimensional boronic-organic frameworks (BOFs) that open a door to integrating the knowledge of the donor-acceptor chemistry in the main group into materials science.
Abstract: Because of the lack of strong π-interaction in their bonds connecting building units, most of the metal–organic frameworks (MOFs) and covalent-organic frameworks (COFs) achieved so far are insulators or wide-bandgap semiconductors. The design of metal-like frameworks based on known chemical components is a challenge. This work reports that aryl borons can be linked together through isocyanides to form stable and easily accessible low-dimensional boronic-organic frameworks (BOFs). Particularly, the boron atoms in the BOFs behave like transition metals, forming the combined σ-donation and π-backdonation bonds instead of the usual electron-sharing bonds with the isocyanide linkers. This peculiar bonding endows BOFs with semimetal and narrow-bandgap semiconductor features, which are different from MOFs and COFs and may be found to be useful in future nanoelectronics. The results open a door to integrating the knowledge of the donor–acceptor chemistry in the main group into materials science.
6 citations
TL;DR: A density functional theory study on the formation and photolysis of Tripp-B(CO)2 and similar compounds allows evaluation of the applicability of donor-acceptor bonding in main-group compounds from the new perspective of chemical reactions.
Abstract: The recent experimental realization of compound Tripp-B(CO)2 (denoted as 2a), where Tripp is 2,6-di(2,4,6-triisopropylphenyl)-phenyl), breaks through conventional knowledge that only transition metals can bind more than one CO to form multicarbonyl adducts. Compound 2a is stable in air but liberates CO under light. The B–CO bonds of 2a are considered to be similar to donor–acceptor bonds of transition metal complexes. To address the formation mechanism and chemical bonding of this novel type of boron compounds, we present a density functional theory study on the formation and photolysis of 2a and similar compounds. The results suggest that the formation of 2a is facile by three consecutive additions of CO to the terminal borylene metal complex, that is, the boron source of the synthesis. These CO additions can be practically accomplished via two different paths: CO direct addition and CO migration followed by addition. Such mechanisms can be excellently rationalized by the donor–acceptor bonding model of ...
5 citations