Small band gap D-π-A-π-D benzothiadiazole derivatives with low-lying HOMO levels as potential donors for applications in organic photovoltaics: a combined experimental and theoretical investigation

RSC Advances ◽  
2014 ◽  
Vol 4 (67) ◽  
pp. 35318-35331 ◽  
Author(s):  
Mahalingavelar Paramasivam ◽  
Akhil Gupta ◽  
Aaron M. Raynor ◽  
Sheshanth V. Bhosale ◽  
K. Bhanuprakash ◽  
...  
Keyword(s):  
Band Gap ◽  
Theoretical Investigation ◽  
Organic Photovoltaics ◽  
Organic Molecules ◽  
Small Organic Molecules ◽  
Potential Applications ◽  
Small Band

Small organic molecules with potential applications as donors in OPV featuring carbazole, benzocarbazole as donors, benzothiadiazole as acceptor and fluorene, thiophene as spacers (π) have been synthesized and characterized.

Branched versus linear: side-chain effect on fluorinated wide bandgap donors and their applications in organic solar cells

2020 ◽  
Vol 44 (3) ◽  
pp. 753-760
Author(s):  
Tainan Duan ◽  
Ru-Ze Liang ◽  
Yingying Fu ◽  
Yuying Chang ◽  
Zhipeng Kan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Band Gap ◽  
Organic Solar Cells ◽  
Organic Molecules ◽  
Wide Band ◽  
Wide Bandgap ◽  
Side Chain ◽  
Wide Band Gap ◽  
Solution Processed ◽  
Small Organic Molecules

We report a new series of wide band-gap small organic molecules as donor-materials featuring an indaceno[1,2-b:5,6-b′]dithiophene (IDT) core and fluorinated thiophene linkers for solution-processed organic solar cells.

scholarly journals Recent Theoretical and Experimental Progress in Circularly Polarized Luminescence of Small Organic Molecules

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3376 ◽  
Author(s):  
Naibo Chen ◽  
Bo Yan
Keyword(s):  
Organic Molecules ◽  
Theoretical Calculations ◽  
Important Research ◽  
Research Groups ◽  
Small Organic Molecules ◽  
Circularly Polarized ◽  
Chiral Structures ◽  
Circularly Polarized Luminescence ◽  
Polarized Luminescence ◽  
Potential Applications

Small organic molecules (SOMs) with fascinating chiroptical properties have received much attention for their potential applications in photoelectric and biological devices. As an important research tool, circularly polarized luminescence (CPL) provides information about the chiral structures of these molecules in their excited state, and has been an active area of research. With the development of the commercially available CPL instrumentation, currently, more and more research groups have attempted to enhance the CPL parameters (i.e., quantum yield and dissymmetry factor) of the chiral SOMs from all aspects. This review summarizes the latest five years progresses in research on the experimental techniques and theoretical calculations of CPL emitted from SOMs, as well as forecasting its trend of development.

OLIGOSACCHARIDE FUNCTIONALIZED NANOFIBROUS MEMBRANE

2006 ◽  
Vol 05 (01) ◽  
pp. 1-11 ◽  
Author(s):  
S. KAUR ◽  
M. KOTAKI ◽  
Z. MA ◽  
R. GOPAL ◽  
S. RAMAKRISHNA ◽  
...  
Keyword(s):  
Organic Molecule ◽  
Organic Waste ◽  
Organic Molecules ◽  
Waste Treatment ◽  
Nanofibrous Membrane ◽  
Selective Agent ◽  
Small Organic Molecules ◽  
Potential Applications ◽  
Nanofibrous Membranes ◽  
Organic Waste Treatment

An attempt was made to incorporate β-Cyclodextrin (β-CD) onto the surface of the nanofiber to target potential applications in organic waste treatment. Phenylcarbomylated and azido phenylcarbomylated β-CD were successfully blended with poly(methyl methacrylate) (PMMA) and electrospun into nanofibrous membrane respectively with an approximate diameter of 900 nm. The presence of this selective agent on the surface of the nanofibers was confirmed by ATR-FTIR and XPS. To determine the functionalized membranes ability to capture small organic molecules, a solution containing phenolphthalein (PHP), a small organic molecule, was used. The results obtained showed that the functionalized nanofibrous membranes were able to effectively capture the PHP molecules. Thus the developed β-CD functionalized nanofibrous membranes may have the potential to capture similar small organic molecules in organic waste.

Low loss optical waveguiding in large single crystals of a thiophene-based oligomer

2017 ◽  
Vol 19 (24) ◽  
pp. 15980-15987 ◽  
Author(s):  
Sajedeh Motamen ◽  
Christian Schörner ◽  
Dominic Raithel ◽  
Jean-Pierre Malval ◽  
Thibaut Jarrosson ◽  
...  
Keyword(s):  
Single Crystals ◽  
Optical Waveguides ◽  
High Speed ◽  
Organic Molecules ◽  
Low Loss ◽  
Small Organic Molecules ◽  
Potential Applications ◽  
Optical Waveguiding

Active optical waveguides based on functional small organic molecules in micro/nano regime have attracted great interest for their potential applications in high speed miniaturized photonic integrations.

Theoretical investigation of the structure and electronic properties of poly(dithieno[3,4-b:3',4'-d]thiophene), a small-band-gap conjugated polymer

1993 ◽  
Vol 26 (6) ◽  
pp. 1260-1264 ◽  
Author(s):  
C. Quattrocchi ◽  
R. Lazzaroni ◽  
J. L. Bredas ◽  
R. Zamboni ◽  
C. Taliani
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Conjugated Polymer ◽  
Small Band

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

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