Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models
作者： Shaohui Zheng , Eitan Geva , Barry D. Dunietz
DOI: 10.1021/CT300700Q
关键词:
摘要: We benchmark several protocols for evaluating the energies of excited charge transfer (CT) states organic molecules dissolved in polar liquids. The combine time-dependent density functional theory using range-separated hybrid functionals, constrained theory, dispersion corrected functional, and a dielectric continuum model representing solvent. compare different against well-established experimental measured state solvated dimers functionalized anthracene tetracyanoethylene. find that charge-transfer combination with recently improved switching Gaussian polarizable (PCM) provide good agreement values CT states. also geometries weakly coupled donor-acceptor considered here leads to values.
acs.org
sci-hub.se 参考文章(56)
Shaohui Zheng, Heidi Phillips, Eitan Geva, Barry D. Dunietz, Ab initio study of the emissive charge-transfer states of solvated chromophore-functionalized silsesquioxanes. Journal of the American Chemical Society. ,vol. 134, pp. 6944- 6947 ,(2012) , 10.1021/JA301442V
Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar, Ciro A. Guido, Benedetta Mennucci, Giovanni Scalmani, Michael J. Frisch, Practical computation of electronic excitation in solution: vertical excitation model Chemical Science. ,vol. 2, pp. 2143- 2161 ,(2011) , 10.1039/C1SC00313E
Troy Van Voorhis, Tim Kowalczyk, Benjamin Kaduk, Lee-Ping Wang, Chiao-Lun Cheng, Qin Wu, The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics Annual Review of Physical Chemistry. ,vol. 61, pp. 149- 170 ,(2010) , 10.1146/ANNUREV.PHYSCHEM.012809.103324
Ester Livshits, Roi Baer, A well-tempered density functional theory of electrons in molecules Physical Chemistry Chemical Physics. ,vol. 9, pp. 2932- 2941 ,(2007) , 10.1039/B617919C
Gjergji Sini, John S. Sears, Jean-Luc Brédas, Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case Journal of Chemical Theory and Computation. ,vol. 7, pp. 602- 609 ,(2011) , 10.1021/CT1005517
Natalia Kuritz, Tamar Stein, Roi Baer, Leeor Kronik, Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution. Journal of Chemical Theory and Computation. ,vol. 7, pp. 2408- 2415 ,(2011) , 10.1021/CT2002804
Benjamin Kaduk, Tim Kowalczyk, Troy Van Voorhis, Constrained density functional theory. Chemical Reviews. ,vol. 112, pp. 321- 370 ,(2012) , 10.1021/CR200148B
Monika Srebro, Jochen Autschbach, Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation. Journal of Chemical Theory and Computation. ,vol. 8, pp. 245- 256 ,(2012) , 10.1021/CT200764G
Daniela Josa, Jesús Rodríguez Otero, Enrique M. Cabaleiro Lago, A DFT study of substituent effects in corannulene dimers. Physical Chemistry Chemical Physics. ,vol. 13, pp. 21139- 21145 ,(2011) , 10.1039/C1CP23021B
J. M. Masnovi, E. A. Seddon, J. K. Kochi, Electron transfer from anthracenes. Comparison of photoionization, charge-transfer excitation and electrochemical oxidation Canadian Journal of Chemistry. ,vol. 62, pp. 2552- 2559 ,(1984) , 10.1139/V84-436