Combined MCD/DFT/TDDFT Study of the Electronic Structure of Axially Pyridine Coordinated Metallocorroles
作者： Hannah M. Rhoda , Laura A. Crandall , G. Richard Geier , Christopher J. Ziegler , Victor N. Nemykin
DOI: 10.1021/IC502946T
关键词:
摘要: A series of metallocorroles were investigated by UV–vis and magnetic circular dichroism spectroscopies. The diamagnetic distorted square-pyramidal main-group corrole Ga(tpfc)py (2), the octahedral transition-metal adduct Co(tpfc)(py)2 (3), paramagnetic complex Fe(tpfc)(py)2 (4) [H3tpfc = tris(perfluorophenyl)corrole] studied to investigate similarities differences in electronic structure spectroscopy closed- open-shell metallocorroles. Similar free-base H3tpfc (1), inspection MCD Faraday B-terms for all macrocycles presented this report revealed that a ΔHOMO < ΔLUMO [ΔHOMO is energy difference between two highest corrole-centered π-orbitals lowest π*-orbitals originating from ML ± 4 5 pairs perimeter] condition present each complex, which results an unusual sign-reversed sequence π–π* ...
acs.org
uakron.edu
sci-hub.se 参考文章(75)
Martin Gouterman, Georges H. Wagnière, Lawrence C. Snyder, Spectra of porphyrins: Part II. Four orbital model Journal of Molecular Spectroscopy. ,vol. 11, pp. 108- 127 ,(1963) , 10.1016/0022-2852(63)90011-0
John Mack, Masaru Bunya, Yusuke Shimizu, Hiroki Uoyama, Naoki Komobuchi, Tetsuo Okujima, Hidemitsu Uno, Satoshi Ito, Martin J. Stillman, Noboru Ono, Nagao Kobayashi, Application of MCD Spectroscopy and TD‐DFT to Nonplanar Core‐Modified Tetrabenzoporphyrins: Effect of Reduced Symmetry on Nonplanar Porphyrinoids Chemistry: A European Journal. ,vol. 14, pp. 5001- 5020 ,(2008) , 10.1002/CHEM.200701611
Dilek K. Dogutan, Sebastian A. Stoian, Robert McGuire, Matthias Schwalbe, Thomas S. Teets, Daniel G. Nocera, Hangman corroles: efficient synthesis and oxygen reaction chemistry. Journal of the American Chemical Society. ,vol. 133, pp. 131- 140 ,(2011) , 10.1021/JA108904S
A. D. McLean, G. S. Chandler, Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 Journal of Chemical Physics. ,vol. 72, pp. 5639- 5648 ,(1980) , 10.1063/1.438980
John Mack, Yoshiaki Asano, Nagao Kobayashi, Martin J. Stillman, Application of MCD spectroscopy and TD-DFT to a highly non-planar porphyrinoid ring system. New insights on red-shifted porphyrinoid spectral bands. Journal of the American Chemical Society. ,vol. 127, pp. 17697- 17711 ,(2005) , 10.1021/JA0540728
Liliya Simkhovich, Nitsa Galili, Irena Saltsman, Israel Goldberg, Zeev Gross, Coordination chemistry of the novel 5,10,15-tris(pentafluorophenyl)corrole: synthesis, spectroscopy, and structural characterization of its cobalt(III), rhodium(III), and iron(IV) complexes. Inorganic Chemistry. ,vol. 39, pp. 2704- 2705 ,(2000) , 10.1021/IC991342C
Abhik Ghosh, Tebikie Wondimagegn, Andreas B. J. Parusel, Electronic Structure of Gallium, Copper, and Nickel Complexes of Corrole. High-Valent Transition Metal Centers versus Noninnocent Ligands Journal of the American Chemical Society. ,vol. 122, pp. 5100- 5104 ,(2000) , 10.1021/JA9943243
Si Yang, Yaqi Wo, Mark E. Meyerhoff, Polymeric optical sensors for selective and sensitive nitrite detection using cobalt(III) corrole and rhodium(III) porphyrin as ionophores. Analytica Chimica Acta. ,vol. 843, pp. 89- 96 ,(2014) , 10.1016/J.ACA.2014.06.041
Synthesis of Corroles and Related Ring Systems Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences. ,vol. 288, pp. 334- 341 ,(1965) , 10.1098/RSPA.1965.0223
Atsuya Muranaka, Shigetsugu Homma, Hiromitsu Maeda, Hiroyuki Furuta, Nagao Kobayashi, Detection of unusual ΔHOMO<ΔLUMO relationship in tetrapyrrolic cis- and trans-doubly N-confused porphyrins Chemical Physics Letters. ,vol. 460, pp. 495- 498 ,(2008) , 10.1016/J.CPLETT.2008.06.037