Fine-Tuning of Molecular Energy Level of Alternating Copolymers On the basis of [1,2,5]Thiadiazolo[3,4-g]quinoxaline Derivatives for Polymer Photovoltaics

2012 ◽  
Vol 116 (15) ◽  
pp. 8379-8386 ◽  
Author(s):  
Yoonkyoo Lee ◽  
Won Ho Jo
Keyword(s):  
Energy Level ◽  
Fine Tuning ◽  
Alternating Copolymers ◽  
Polymer Photovoltaics ◽  
Quinoxaline Derivatives ◽  
Molecular Energy Level

scholarly journals A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

2015 ◽  
Vol 33 (2) ◽  
pp. 369-380
Author(s):  
Hacer Pir Gümüs ◽  
Davut Avci ◽  
Yusuf Atalay ◽  
Ömer Tamer
Keyword(s):  
Energy Level ◽  
Chemical Shifts ◽  
Molecular Geometry ◽  
Energy Difference ◽  
Basis Set ◽  
Nmr Chemical Shifts ◽  
Title Molecule ◽  
Experimental Values ◽  
C Nmr ◽  
Molecular Energy Level

AbstractQuantum chemical calculations have been performed to study the molecular geometry, 1H and 13C NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2-hydroxyethyl)-4- methoxy-6-methylpyrimidine molecule in the ground state using DFT and HF methods with 6-311++G(d,p) basis set. The optimized geometric parameters and 1H and 13C NMR chemical shifts have been compared with the experimental values of the title molecule. The results of the calculations show excellent agreement between the experimental and calculated frequencies at B3LYP/6-311++G(d,p) level. In order to provide a full understanding of the properties of the title molecule in the context of molecular orbital picture, the highest occupied molecular energy level (EHOMO), the lowest unoccupied molecular energy level (ELUMO), the energy difference (DE) between EHOMO and ELUMO, electronegativity (χ), hardness (η) and softness (S) have been calculated using B3LYP/6-311++G(d,p) and HF/6-311++G(d,p) levels. The calculated HOMO and LUMO energies show that the charge transfer occurs within the title molecule.

Molecular energy level modulation by changing the position of electron-donating side groups

2012 ◽  
Vol 22 (12) ◽  
pp. 5700 ◽  
Author(s):  
Ye Huang ◽  
Mingqian Zhang ◽  
Long Ye ◽  
Xia Guo ◽  
Charles C. Han ◽  
...  
Keyword(s):  
Energy Level ◽  
Molecular Energy Level

An Easy and Effective Method to Modulate Molecular Energy Level of the Polymer Based on Benzodithiophene for the Application in Polymer Solar Cells

2013 ◽  
Vol 26 (13) ◽  
pp. 2089-2095 ◽  
Author(s):  
Maojie Zhang ◽  
Xia Guo ◽  
Wei Ma ◽  
Shaoqing Zhang ◽  
Lijun Huo ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Level ◽  
Polymer Solar Cells ◽  
Molecular Energy Level

scholarly journals Bandgap and Molecular Energy Level Control of Conjugated Polymer Photovoltaic Materials Based on Benzo[1,2-b:4,5-b′]dithiophene

2008 ◽  
Vol 41 (16) ◽  
pp. 6012-6018 ◽  
Author(s):  
Jianhui Hou ◽  
Mi-Hyae Park ◽  
Shaoqing Zhang ◽  
Yan Yao ◽  
Li-Min Chen ◽  
...  
Keyword(s):  
Energy Level ◽  
Conjugated Polymer ◽  
Level Control ◽  
Photovoltaic Materials ◽  
Molecular Energy Level

An Easy and Effective Method To Modulate Molecular Energy Level of Poly(3-alkylthiophene) for High-VocPolymer Solar Cells

2009 ◽  
Vol 42 (23) ◽  
pp. 9217-9219 ◽  
Author(s):  
Jianhui Hou ◽  
Teresa L. Chen ◽  
Shaoqing Zhang ◽  
Lijun Huo ◽  
Srinivas Sista ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Level ◽  
Molecular Energy Level

scholarly journals Synergistic effects of chlorination and a fully two-dimensional side-chain design on molecular energy level modulation toward non-fullerene photovoltaics

2018 ◽  
Vol 6 (7) ◽  
pp. 2942-2951 ◽  
Author(s):  
Pengjie Chao ◽  
Huan Wang ◽  
Daize Mo ◽  
Hong Meng ◽  
Wei Chen ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Level ◽  
Synergistic Effects ◽  
Side Chain ◽  
Side Chains ◽  
Two Dimensional ◽  
Molecular Energy Level

By taking the advantage of chlorination and fully conjugated side chains, 2D-PBTCl shows a PCE of up to 8.81% in non-fullerene solar cells, which corresponds to an approximately 28% improvement compared to that of PTB7-Th-based devices.

Dithieno[3,2-a:3′,2′-j][5,6,11,12]chrysene diimides and their molecular energy level regulation

2017 ◽  
Vol 1 (8) ◽  
pp. 1635-1640 ◽  
Author(s):  
Xueqian Zhao ◽  
Congwu Ge ◽  
Xiaodi Yang ◽  
Xike Gao
Keyword(s):  
Energy Level ◽  
Organic Dyes ◽  
New Class ◽  
Molecular Backbone ◽  
Molecular Energy Level

Dithieno[3,2-a:3′,2′-j][5,6,11,12]chrysene diimides (DTCDIs), a new class of organic dyes, with a twisted molecular backbone were designed and synthesized.

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