Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study
| Autor: | Chinapong Kritayakornupong, Nuttaporn Janprapa, Viwat Vchirawongkwin |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
010304 chemical physics Hydrogen bond 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Crystallography chemistry Phenylene Intramolecular force 0103 physical sciences Copolymer Density functional theory Physical and Theoretical Chemistry Absorption (chemistry) HOMO/LUMO Pyrrole |
| Zdroj: | Theoretical Chemistry Accounts. 139 |
| ISSN: | 1432-2234 1432-881X |
| DOI: | 10.1007/s00214-020-02623-x |
| Popis: | Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are employed to evaluate structural, electronic, charge-transport and optical properties of pyrrole-phenylene copolymer ((Py-co-Ph)4) and its derivatives. The distorted coplanar structure is found for the pristine pyrrole-phenylene copolymer, while the functionalized structures with –OCH3, –OH, and –F exhibit the highly coplanar structures due to larger π-orbital overlap along neighboring backbones and strong intramolecular hydrogen bonding interaction. A good linear correlation between HOMO and LUMO as a functional resonance effect is observed. A better hole transport behavior is obtained from –OCH3, –N(CH3)2, –OH, –CN, and –F functionalizations compared to the parent. According to the optical properties, –CN, –COOH, and –NO2 substitutions reveal the absorption peaks covering the solar region, which are characterized as the potential solar materials. |
| Databáze: | OpenAIRE |
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