Related Experiment Video
Updated: Jun 11, 2026
Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic
Shu-Hao Wen1, Wei-Qiao Deng, Ke-Li Han
1State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023, PR China.
Abstract:
The intermolecular electronic coupling (transfer integral) and the intramolecular vibronic coupling (reorganization energy) are key parameters determining the transport properties of organic electronic materials. Using quantum mechanism calculations, we revealed the correlation between the reorganization energies and the partial charge difference values on the conjugated acene backbone, which can be used to evaluate the reorganization energies for acene and acene derivative systems with the same conjugated backbone but different substitutional groups. We used rigorous quantitative functions to investigate the electronic coupling oscillation behavior in slipped-cofacial stacking acene and acene derivative molecules, and revealed characteristic parameters in the electronic coupling oscillation. We suggest using a similar strategy to establish the quantitative structure-activity relationship database for different families of organic semiconducting materials.
More Related Videos
08:18Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
Published on: March 4, 2021
08:59Concurrent Quantitative Conductivity and Mechanical Properties Measurements of Organic Photovoltaic Materials using AFM
Published on: January 23, 2013
Related Concept Videos
02:37Structure and Physical Properties of Alkynes
In nature, compounds containing both carbon and hydrogen are known as "hydrocarbons". Aliphatic hydrocarbons are compounds whose molecules contain saturated single bonds (i.e., alkanes) or unsaturated double or triple bonds. Alkenes contain carbon–carbon double bonds and have a structural formula CnH2n. Unsaturated hydrocarbons containing carbon–carbon triple bonds are called "alkynes" and are structurally represented by the formula CnH2n-2.
The simplest alkyne is ethyne, or...
02:42Acidity of 1-Alkynes
The acidic strength of hydrocarbons follows the order: Alkynes > Alkenes > Alkanes. The strength of an acid is commonly expressed in units of pKa — the lower the pKa, the stronger the acid. Among the hydrocarbons, terminal alkynes have lower pKa values and are, therefore, more acidic. For example, the pKa values for ethane, ethene, and acetylene are 51, 44, and 25, respectively, as shown here.
01:29UV–Vis Spectroscopy: Woodward–Fieser Rules
02:39Nomenclature of Alkynes
01:18Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous overlap of p...
01:28Structures of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the unhybridized p...