Scholarlink

Context <p>Polyacenes are linear polycyclic aromatic hydrocarbons having π-conjugated structure. They have electron-donating nature which can be exploited to develop a novel class of compounds having applications in molecular organic electronics (MOE). In MOE research, an organic single-molecule diode (OSMD) occupies a special position due to their ability to mimic the output characteristic of an inorganic semiconducting diode. Current investigation focuses on π-conjugated organic molecules (π-COMs) containing polyacenes (C<sub>4<i>n</i>+2</sub>H<sub>2<i>n</i>+4</sub>, <i>n</i> = 1–5) as electron donor moieties to determine their likelihood of functioning as OSMDs. The subject compounds have a D–σ–A type of molecular architecture. D represent polyacene-based electron donor moieties which are connected to electron acceptor units (termed as A) through the σ-bridge. The work investigates the effect of various polyacenes on the subject molecules when the σ–A unit is kept constant. Also, comparative analysis of different parameters obtained (for title compounds) under the influence of simulated electric fields has been done. Investigations on the rectification properties of subject compounds were undertaken through the analysis of frontier orbitals, natural bond orbital (NBO) charges, and dipole moments. It was observed that as the value of <i>n</i> increases, the ability of title compounds to function as OSMDs enhances with certain specific compounds displaying most useful characteristics.</p> Methods <p><i>Gaussian 16W</i> software package was utilized for modeling and simulation of title π-COMs. Density functional theory (DFT) with B3LYP hybrid functional and 6-31G(d,p) basis set was used in all calculations. GaussView 6, GaussSum, and Multiwfn were used for analysis and postprocessing of results obtained from calculations performed using the <i>Gaussian 16W</i> software.</p> Graphical Abstract <p></p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Quantum chemical investigations on D–σ–A architecture based organic chemical species containing polyacenes (C4n+2H2n+4, n = 1—5) as electron donors for determining their feasibility to function as single-molecule diodes

  • 期刊论文

  • 发表日期：

    2026年7月6日

查看全文
  • Mohammad Aamir,
  • Anubhav Raghav,
  • Tabish Rasheed

摘要

Context

Polyacenes are linear polycyclic aromatic hydrocarbons having π-conjugated structure. They have electron-donating nature which can be exploited to develop a novel class of compounds having applications in molecular organic electronics (MOE). In MOE research, an organic single-molecule diode (OSMD) occupies a special position due to their ability to mimic the output characteristic of an inorganic semiconducting diode. Current investigation focuses on π-conjugated organic molecules (π-COMs) containing polyacenes (C4n+2H2n+4, n = 1–5) as electron donor moieties to determine their likelihood of functioning as OSMDs. The subject compounds have a D–σ–A type of molecular architecture. D represent polyacene-based electron donor moieties which are connected to electron acceptor units (termed as A) through the σ-bridge. The work investigates the effect of various polyacenes on the subject molecules when the σ–A unit is kept constant. Also, comparative analysis of different parameters obtained (for title compounds) under the influence of simulated electric fields has been done. Investigations on the rectification properties of subject compounds were undertaken through the analysis of frontier orbitals, natural bond orbital (NBO) charges, and dipole moments. It was observed that as the value of n increases, the ability of title compounds to function as OSMDs enhances with certain specific compounds displaying most useful characteristics.

Methods

Gaussian 16W software package was utilized for modeling and simulation of title π-COMs. Density functional theory (DFT) with B3LYP hybrid functional and 6-31G(d,p) basis set was used in all calculations. GaussView 6, GaussSum, and Multiwfn were used for analysis and postprocessing of results obtained from calculations performed using the Gaussian 16W software.

Graphical Abstract