Relationship between Crystal Structures and Photoluminescent Properties of Novel functionalized Carbazole Silver(I) Complexes

Effects of alkali ion dopants on the transport mechanisms and the thermal stabilities of imidazolium-based organic ionic plastic crystals

“…We take charge-transfer effects between ions into account by scaling down the ionic charges by a factor of 0.8. 12,[78][79][80] The crystal densities of [MMIM][PF 6 ], [EMIM][PF 6 ], and [BMIM][PF 6 ] are estimated from our simulations to be 1.62 g cm À3 , 1.60 g cm À3 and 1.50 g cm À3 , respectively, which are comparable with the experimental results of 1.67 g cm À3 , 73 1.65 g cm À3 , 74 and 1.55 g cm À3 . 75 The simulation results of densities are measured at 125 K. The melting temperatures of [MMIM][PF 6 ], [EMIM][PF 6 ], and [BMIM][PF 6 ] are estimated from our simulations to be about 438 K, 388 K, and 363 K, respectively.…”