Modeling electrochromic poly-dioxythiophene-containing materials through TDDFT
作者： D. L. Wheeler , L. E. Rainwater , A. R. Green , A. L. Tomlinson
DOI: 10.1039/C7CP04130F
关键词:
摘要: A DFT/TDDFT model was developed to predict the chemical properties for three colored nearly transmissive electrochromic polymers synthesized by John Reynolds's group. Using a functional-basis set pairing of mPW1PBE/cc-PVDZ along with conductor polarizable calculation (CPCM), simulated neutral spectra showed strong correlation experimental UV-Vis data where largest absolute peak maximum difference 14 nm. Frontier molecular orbitals, electronic transitions, and ground-state geometries these systems were evaluated provide further information about oxidative process undergo. Here we report first colorimetric using this level theory.
rsc.org
harvard.edu
sci-hub.se 参考文章(57)
Alan R. Robertson, Noboru Ohta, Colorimetry: Fundamentals and Applications ,(2005)
Theresa M. McCormick, Colin R. Bridges, Elisa I. Carrera, Paul M. DiCarmine, Gregory L. Gibson, Jon Hollinger, Lisa M. Kozycz, Dwight S. Seferos, Conjugated Polymers: Evaluating DFT Methods for More Accurate Orbital Energy Modeling Macromolecules. ,vol. 46, pp. 3879- 3886 ,(2013) , 10.1021/MA4005023
Jenny E. Donaghey, Eun-Ho Sohn, Raja Shahid Ashraf, Thomas D. Anthopoulos, Scott E. Watkins, Kigook Song, Charlotte K. Williams, Iain McCulloch, Pyrroloindacenodithiophene polymers: the effect of molecular structure on OFET performance Polymer Chemistry. ,vol. 4, pp. 3537- 3544 ,(2013) , 10.1039/C3PY00335C
Caibin Zhao, Hongguang Ge, Shiwei Yin, Wenliang Wang, Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives. Journal of Molecular Modeling. ,vol. 20, pp. 2158- 2158 ,(2014) , 10.1007/S00894-014-2158-Z
Bruna Clara De Simone, Angelo Domenico Quartarolo, Sante Cospito, Lucia Veltri, Giuseppe Chidichimo, Nino Russo, Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic system Theoretical Chemistry Accounts. ,vol. 131, pp. 1225- 1228 ,(2012) , 10.1007/S00214-012-1225-8
Rayford H. Bulloch, Justin A. Kerszulis, Aubrey L. Dyer, John R. Reynolds, An electrochromic painter's palette: color mixing via solution co-processing. ACS Applied Materials & Interfaces. ,vol. 7, pp. 1406- 1412 ,(2015) , 10.1021/AM507514Z
Ergang Wang, Zaifei Ma, Zhen Zhang, Koen Vandewal, Patrik Henriksson, Olle Inganäs, Fengling Zhang, Mats R. Andersson, An Easily Accessible Isoindigo-Based Polymer for High-Performance Polymer Solar Cells Journal of the American Chemical Society. ,vol. 133, pp. 14244- 14247 ,(2011) , 10.1021/JA206610U
Ram S. Bhatta, Mesfin Tsige, Chain length and torsional dependence of exciton binding energies in P3HT and PTB7 conjugated polymers: A first-principles study Polymer. ,vol. 55, pp. 2667- 2672 ,(2014) , 10.1016/J.POLYMER.2014.04.022
Maurizio Cossi, Nadia Rega, Giovanni Scalmani, Vincenzo Barone, Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. Journal of Computational Chemistry. ,vol. 24, pp. 669- 681 ,(2003) , 10.1002/JCC.10189
Arvind Kumar, Zeki Buyukmumcu, Gregory A. Sotzing, Poly(thieno[3,4-b]furan). A New Low Band Gap Conjugated Polymer Macromolecules. ,vol. 39, pp. 2723- 2725 ,(2006) , 10.1021/MA052454S