Related Experiment Video
Updated: Jun 24, 2025
08:04
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
8.4K
Statistical analysis of interatomic transfer integrals for exploring high-mobility organic semiconductors
Koki Ozawa1, Tomoharu Okada1, Hiroyuki Matsui1
1Research Center for Organic Electronics (ROEL), Yamagata University, Yonezawa, Japan.
Science and Technology of Advanced Materials
|June 13, 2024
Summary
This study statistically analyzes transfer integrals in over 27,000 organic compounds. Thione and amine groups show high transfer integrals, indicating potential for novel organic semiconductors.
Area of Science:
- Materials Science
- Organic Chemistry
- Solid-State Physics
Background:
- Charge transport in organic semiconductors relies on overlapping molecular orbitals.
- Quantification of this transport is achieved through transfer integrals.
- A comprehensive statistical analysis of transfer integrals across diverse organic molecules was previously lacking.
Purpose of the Study:
- To conduct a large-scale statistical analysis of transfer integrals for organic compounds.
- To identify molecular substructures associated with high transfer integrals.
- To explore potential non-aromatic, water-soluble organic semiconductor candidates.
Main Methods:
- Utilized the Cambridge Structural Database containing over 27,000 organic compounds.
- Performed statistical analysis of interatomic transfer integrals.
- Identified key substructures correlating with high transfer integral values.
Main Results:
- Identified thione and amine functional groups as exhibiting high transfer integrals.
- Demonstrated a statistical correlation between specific substructures and efficient charge transport.
- Highlighted thiourea as an example compound containing these high-transfer integral groups.
Conclusions:
- Thione and amine groups are crucial for high charge transport in organic materials.
- These findings suggest promising avenues for designing novel non-aromatic, water-soluble organic semiconductors.
- The statistical approach provides a valuable framework for future materials discovery.
Related Concept Videos
01:17Chemical Shift: Internal References and Solvent Effects
629
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
629
02:40MO Theory and Covalent Bonding
10.4K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.4K
03:51Molecular Orbital Theory II
19.1K
Molecular Orbital Energy Diagrams
19.1K
02:35Band Theory
15.1K
When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
15.1K
01:16UV–Vis Spectroscopy: Molecular Electronic Transitions
1.4K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.4K
01:27Inductive Effects on Chemical Shift: Overview
1.1K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
1.1K