Design of multi-functional 2D open-shell organic networks with mechanically controllable properties† †Electronic supplementary information (ESI) available: (1) plot of twist angle vs. energy profiles for TPM and PTM molecules, (2) plot of bi-axial vs. uni-axial strain, (3) plots of structure and spin density for PTM 2D-COF upon strain, (4) plots of band structure of PTM 2D-COF upon strain, (5) plot of SOMO–SUMO energy difference for TPM and PTM molecules, (6) full details of magnetic coupling calculations. See DOI: 10.1039/c6sc01412g Click here for additional data file.
نویسندگان
چکیده
1. Total energy variation vs. twisting aryl rings in TPM and PTM molecules Fig. 1 The three aryl rings of the triphenylmethyl (TPM), (a) and perchloro-triarylmethyl (PTM), (b) TAM derivatives were systematically twisted from 20 to 90 degrees while relaxing the rest of the molecular structure by constrained optimizations. These calculations were done using the PBE0 hybrid functional 1 and the 6-311++g(d,p) basis set as implemented in the GAUSSIAN09 2 code. c) Resulting total relative energy (with respect to the most stable conformation) variation of the TPM (blue) and PTM (green) molecules against the corresponding <φ i > value (where <φ i > = (φ 1 + φ 2 + φ 3)/3) during the constrained optimizations.
منابع مشابه
Electronic and Optical Properties of AlN Nanosheet Under Uni-axial Strain
We have investigated the electronic and optical properties of AlN hexagonal nanosheets under different kinds of strains, using the band structure results obtained through the full potential linearized augmented plane wave method within the density functional theory. The results show that 10% uniaxial strain along the zig-zag direction induces an indirect to direct band-gap transition. Th...
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S2 CASPT2/CASSCF vs. FCI Benchmark S20 S2.1 Computational Details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S20 S2.2 Closed-Shell vs. Open-Shell Characterization . . . . . . . . . . . . . . . . . . . S21 S2.3 Ground State Geometries of Diand Triatomic Molecules . . . . . . . . . . . . S23 S2.4 Excited State Energies of Diand Triatomic Molecules . . . . . . . . . . . . . . ...
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The topology of a covalent organic framework (COF) is generally believed to be dictated by the symmetries of the monomers used for the condensation reaction. In this context, the use of monomers with different symmetries is usually required to afford COFs with different topologies. Herein, we report a conceptual strategy to regulate the topology of 2D COFs by introducing alkyl substituents into...
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Research Laboratory of Electronics, M Cambridge, Massachusetts 02139, USA Department of Chemistry, Massachusett Massachusetts 02139, USA. E-mail: mdinca@ Department of Nuclear Science and Enginee Engineering, Massachusetts Institute of Tech USA. E-mail: [email protected] Department of Physics, Massachusetts Massachusetts 02139, USA † Electronic supplementary information methods; (2) electronic band ...
متن کاملDesign of multi-functional 2D open-shell organic networks with mechanically controllable properties.
Triarylmethyls (TAMs) are prominent highly attractive open shell organic molecular building blocks for materials science, having been used in breakthrough syntheses of organic magnetic polymers and metal organic frameworks. With their radical π-conjugated nature and a proven capacity to possess high stability via suitable chemical design, TAMs display a variety of desirable characteristics whic...
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