Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon

Abstract

Cyclotriparaphenyl[6]carbon is a hypothetical derivative compound of cyclo[12]carbon, in which three CC triple bonds are replaced by three benzene rings. Comprehensive investigations of influence of external electric field (EEF) on cyclotriparaphenyl[6]carbon have been performed from theoretical aspect in this work. The maximum appropriate applied electric field strength is 0.0265 a.u., electron detachment will occur when EEF exceeds this value. When the EEF is in the range of 0–0.0265 a.u., with the increase of EEF, the shape of cyclotriparaphenyl[6]carbon turns from a circle to oval, the HOMO-LUMO gap gradually decreases from 6.046 eV at 0 a.u. to 2.322 eV at 0.0265 a.u., and its absorption band extends to VL (visible light) region and near-infrared region little by little. When the EEF are 0.025 a.u. and 0.0265 a.u., its maximum absorption wavelengths are 1220.6 nm and 1383.5 nm, respectively. HOMA (Harmonic oscillator measure of aromaticity), AV1245 and electron localization function (ELF) calculation results indicate that cyclotriparaphenyl[6]carbon has no aromaticity in the EEF range of 0–0.0265 a.u.. The compound exhibitspromising potential forapplication inthefield of colordevelopingcompound materials.