Fig. 16
(a, b) The optimized structures and HOMO–LUMO band energy gap of HB and M compounds; (c) The optimized structure of COFTBH utilized DFT/WB97XD/6-311(G) basis set; (d) HOMO–LUMO, ESP, and MEP of COFTBH.
Fig. 16 | Scientific Reports
(a, b) The optimized structures and HOMO–LUMO band energy gap of HB and M compounds; (c) The optimized structure of COFTBH utilized DFT/WB97XD/6-311(G) basis set; (d) HOMO–LUMO, ESP, and MEP of COFTBH.
