Abstract
Density functional calculations of the geometries, electronic structures, and spectral properties of a series of iron(II) and ruthenium(II) complexes with 4,4´,4´,4´´-substituted 2,2´:6´2´´:6´´,2´´´-quaterpyridines were carried out. A high-spin state is characteristic of the iron(II) complexes with Cl–, NO–, CNS–, and I– as axial ligands while a low-spin state is characteristic of the iron(II) complex with a CN– axial ligand. Calculations of the complexes with the nitroxide ligand predict intense absorption in a wide wavelength range up to the IR region.
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References
M. Grätzel, Nature, 2001, 414,338.
M. K. Nazeeruddin, M. Gratzel, in Comprehensive Coordination Chemistry II, Vol. 9, Eds J. A. McCleverty, T. J. Meyer, Elsever, Dordrecht, 2004, Ch.16.
Zh. I. Alferov, Rev. Mod. Phys., 2001, 73,767.
L. M. Gonçalves, V. Z. Bermudez, H. A. Ribeiro, A. M. Mendes, Energy Environ. Sci., 2008, 1,655.
A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, H. Pettersson, Chem. Rev., 2010, 110, 6595.
W. Shockley, H. J. Queisser, J. Appl. Phys., 1961, 32,510.
N. Robertson, Angew. Chem., Int. Ed. Engl., 2006, 45, 2338.
W. D. K. Clark, N. Sutin, J. Am. Chem. Soc., 1977, 99, 4676.
J. J. Rack, H. B. Gray, Inorg. Chem., 1999, 38,2.
H. Taube, Angew. Chem., Int. Ed. Engl., 1984, 23,329.
W. M. Campbell, A. K. Burrell, D. L. Officer, K. W. Jolley, Coord. Chem. Rev., 2004, 248, 1363.
S. Y. Brauchli, E. C. Constable, C. E. Housecroft, Dyes and Pigments, 2015, 113,447.
J. Baldenebro-Lopeza, N. Flores-Holguin, J. Castorena-Gonzalez, D. Glossman-Mitnik, J. Photochem. Photob. A: Chem., 2013, 267,1.
L. Bahadur, P. Srivastava, J. Electrochem. Soc., 2004, 151, G740.
T.-H. Wang, C.-H. Hsiao, S.-H. Chen, C.-M. Hsiao, L.-Y. Chen, G.-M. Li, B.-C. Hsueh, J. Organomet. Chem., 2015, 791,72.
S. Mukherjee, D. N. Bowman, E. Jakubikova, Inorg. Chem., 2015, 54,560.
T. Duchanois, T. Etienne, C. Cebrián, L. Liu, A. Monari, M. Beley, X. Assfeld, S. Haacke, P. C. Gros, Eur. J. Inorg. Chem., 2015, 14, 2469.
X. Lu, K.-S. Chau, S. Wei, Z. Deng, N. Ding, L. Zhao, C.-M. L. Wu, W. Guo, J. Organomet. Chem., 2013, 741,168.
G. C. Vougioukalakis, A. I. Philippopoulos, T. Stergiopoulos, P. Falaras, Coord. Chem. Rev., 2011, 255, 2602.
N. Martsinovich, A. Troisi, Energy Environ. Sci., 2011, 4, 4473.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision E.1, Gaussian Inc., Pittsburgh (PA), 2003.
F. Neese, in First Principles Approach to Spin-Hamiltonian Parameters, Wiley-VCH, Weinheim, Germany, 2009, p. 297–396.
F. Neese, WIREs Comput. Mol. Sci., 2012, 2,73.
X. Q. Lu, S. X. Wei, C.-M. L. Wu, D. Ning, S. R. Li, L. M. Zhao, W. Y. Guo, Int. J. Photoenergy, 2011, 316952.
J. Wang, F.-Q. Bai, B.-H. Xia, L. Feng, H.-X. Zhang, Q.-J. Panc, Phys. Chem. Chem. Phys., 2011, 13, 2206.
A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
C. Lee, W. Yang, R. G. Parr, Phys. Rev. B., 1988, 37,785.
S. Miertus, E. Scrocco, J. Tomasi, Chem. Phys., 1981, 55,117.
R. Cammi, J. Tomasi, J. Comput. Chem., 1995, 16, 1449.
G. A. Zhurko, Chemcraft, Version 1.6; http://www. chemcraftprog.com.
Chemissian 1.770; http://www.chemissian.com.
M. K. Nazeeruddin, S. M. Zakeeruddin, R. Humphry-Baker, M. Jirousek, P. Liska, N. Vlachopoulos, V. Shklover, C.-H. Fischer, M. Grätzel, Inorg. Chem., 1999, 38, 6298.
M. K. Nazeeruddin, P. Péchy, T. Renouard, S. M. Zakeeruddin, R. Humphry-Baker, P. Comte, P. Liska, L. Cevey, E. Costa, V. Shklover, L. Spiccia, G. B. Deacon, C. A. Bignozzi, M. Grätzel, J. Am. Chem. Soc., 2001, 123, 1613.
C. Coluccini, N. Manfredi, M. M. Salamone, R. Ruffo, M. G. Lobello, F. D. Angelis, A. Abbotto, J. Org. Chem., 2012, 77, 7945.
A. Hagfeldt, H. Greijer, J. Lindgren, J. Phys. Chem. B., 2001, 105, 6314.
L. Zhang, J. M. Cole, ACS Appl. Mater. Interfaces, 2015, 7, 3427.
X. Q. Lu, S. X. Wei, C.-M. L. Wu, S. R. Li, W. Y. Guo, J. Phys. Chem. C, 2011, 115, 3753.
M. Mojiri-Foroushani, H. Dehghani, N. Salehi-Vanani, Electrochim. Acta, 2013, 92,315.
A. Yella, H.-W. Lee, H. N. Tsao, C. Yi, A. K. Chandiran, Md. K. Nazeeruddin, E. W.-G. Diau, C.-Y. Yeh, S. M. Zakeeruddin, M. Grätzel, Science, 2011, 334,629.
K. B. Aribia, T. Moehl, S. M. Zakeeruddin, M. Grätzel, Chem. Sci., 2013, 4, 454.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 0023—0029, January, 2017.
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Tsaturyan, A.A., Shcherbakov, I.N., Shvydko, T.V. et al. Iron(II) and ruthenium(II) complexes with polypyridine derivatives as sensitizers for DSSC: the structure and spectral properties, as studied by quantum chemistry methods. Russ Chem Bull 66, 23–29 (2017). https://doi.org/10.1007/s11172-017-1694-y
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DOI: https://doi.org/10.1007/s11172-017-1694-y