Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study

摘要: Density functional theory (DFT) and time-dependent density (TD-DFT) calculations are employed to evaluate structural, electronic, charge-transport optical properties of pyrrole-phenylene copolymer ((Py-co-Ph)4) its derivatives. The distorted coplanar structure is found for the pristine copolymer, while functionalized structures with –OCH3, –OH, –F exhibit highly due larger π-orbital overlap along neighboring backbones strong intramolecular hydrogen bonding interaction. A good linear correlation between HOMO LUMO as a resonance effect observed. better hole transport behavior obtained from –N(CH3)2, –CN, functionalizations compared parent. According properties, –COOH, –NO2 substitutions reveal absorption peaks covering solar region, which characterized potential materials.