电邮这篇文章 Quantum-chemical study of еhe binding energy of lithium ion endofullerene li+@C60 with anion
- 作者: Mikhailov G.P1
-
隶属关系:
- Ufa University of Science and Technology
- 期: 卷 93, 编号 6 (2023)
- 页面: 978-984
- 栏目: Articles
- URL: https://ogarev-online.ru/0044-460X/article/view/145074
- DOI: https://doi.org/10.31857/S0044460X23060173
- EDN: https://elibrary.ru/FNPOIT
- ID: 145074
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The optimal geometry, binding energy Δ E ion pairs of type Li+@C60·A- (A = BF4, AsF6, PF6, FSI, TFSI, 4F-BB) in vacuum and chlorobenzene medium were calculated using the method of density functional theory. ΔE values were found to decrease significantly in chlorobenzene medium depending on the nature of the anion. In the structures of Li+@C60·A-, various contacts C···F, C···O, C···C, C···N and Li···C were established, which, within the framework of Bader’s theory, “atoms in molecules” were assigned to interactions of closed shells, and their energy is calculated.
参考
- Ярмоленко О.B., Юдина А.В., Игнатов А.А. // Электрохимическая энергетика. 2016. Т. 16. № 4. С. 155. doi: 10.18500/1608-4039-2016-16-4-155-195
- Aoyagi S., Nishibori E., Hiroshi Sawa H., Kunihisa Sugimoto K., Takata M., Miyata Y., Kitaura R., Shinohara H., Okada H., Sakai T, Ono Y., Kawachi K., Yokoo K., Ono S., Omote K., Kasama Y., Ishikawa S., Komuro T., Tobita H. // Nature Chemistry. 2010. Vol. 2(8). P.678. doi: 10.1038/nchem.698
- Aoyagi S., Sado Y., Nishibori E., Sawa H., Okada H., Tobita H., Kasama Y., Kitaura R., Shinohara H. // Angew. Chem. Int. Ed. 2012. Vol. 51. P. 3377. doi: 10.1002/anie.201108551
- Ueno H., Kokubo K., Nakamura Y., Ohkubo K., Ikuma N., Moriyama H., Fukuzumibd S., Oshima T. // Chem. Commun. 2013. Vol. 49. P. 7376. doi: 10.1039/c3cc43901a
- Kalhoff J., Bresser D., Bolloli M., Alloin F., Sanchez J.-Y., and Passerini S. // ChemSusChem.2014. N 7(10). P. 2939. doi: 10.1002/cssc.201402502
- Suo L., Borodin O., Gao T., Olguin M., Ho J., Fan X., Luo C., Wang C., Xu K. // Science. 2015. Vol. 350. N 6263. P. 938. doi: 10.1126/science.aab1595
- Jónsson E., Johansson P. // Phys. Chem. Chem. Phys. 2012. Vol. 14. P.10774. doi: 10.1039/C2CP40612H
- Liu Z., Chai J., Xu G., Wang Q., Cui G. // Coord. Chem. Rev. 2015. Vol. 292. P. 56. doi: 10.1016/j.ccr.2015.02.011
- Михайлов Г.П. // ЖОХ. 2018. Т. 88. Вып. 11. С. 1858
- Mikhailov G.P. // Russ. J. Gen. Chem. 2018. Vol. 88. N 11. P. 2335. doi: 10.1134/S0044460X18110148
- Bader R.F.W. Atoms in Molecules. A Quantum Theory. Oxford: Clarendon Press, 1990. 458 p.
- Espinosa E., Molins E., Lecomte C. // Chem. Phys. Lett. 1998. Vol. 285. N 3-4. P. 170. doi: 10.1016/S0009-2614 (98)00036-0
- Cremer D., Kraka E. // Croat. Chem. Acta. 1984. Vol. 57. P.1259.
- Antoine R., Rayane D., Benichou E., Dugourd Ph., Broyer M. // Eur. Phys. J. D. 2000. Vol. 12. P. 147. doi: 10.1007/s100530070051
- Oliveira O.V., Gonçalves A.S. // Comput. Chem. 2014. Vol. 2. P. 51. doi: 10.4236/cc.2014.2400
- Bai H., Gao H., Feng W., Zhao Y., Wu Y. // Nanomaterials. 2019. Vol. 9. N 4. P. 630. doi: 10.3390/nano 9040630
- Шишкина С.В., Зубатюк Р.И., Кучеренко Л.И., Парнюк Н.В., Мазур И.А., Георгиевский Г.В., Шишкин О.В. // Изв. АН. Сер. хим. 2013. Т. 62. № 8. С. 1900
- Shishkin S.V., Zubatyuk R.I., Shishkina O.V., Kucherenko L.I., Parnyuk N.V., Mazur I.A., Georgievskii G.V. // Russ. Chem. Bull. 2013. Vol. 62. N 8. P. 1900. doi: 10.1007/s11172-013-0273-0
- Maiyelvaganan K.R., Prakash M., Ravva M.K. // Comput. Theor. Chem. 2022. Vol. 1209. P. 113601. doi: 10.1016/j.comptc.2022.113601
- Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A., Jr., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T.
- Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., Pople J.A. GAUSSIAN 09, Revision A.1. Gaussian, Inc., Wallingford, CT, 2009.
- Marenich A.V., Cramer C.J., Truhlar D.G. // J. Phys. Chem. (B). 2009. Vol. 113. P. 6378. doi: 10.1021/jp810292
- Zhurko Z.A. Chemcraft. Version 1.6. http://www.chemcraftprog.com
- Keith T.A. AIMAll (Version. 10.05.04), http://aim.tkgristmill.com
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