Abstract
Quantum-chemical calculations of the 1,10-phenanthroline complexes [M(en)(1,10-phen)]2+ (M = Pt, Pd, Ni; en = NH2C2H4NH2) were performed by the DFT B3LYP method in the 6-31G** basis set using the GAMESS-2006 program package. The calculations were also performed for the nickel complexes with 2,2′-bi-1,10-phenanthroline, [Ni(2,2′-bi-1,10-phen)]2+, and with its electron-excessive analog, [Ni(2,2′-bi-1,10-phen)]0, and also for the octahedral complex cation [Ni(2,2′-bi-1,10-phen)Cl(H2O)]+ characterized by single crystal X-ray diffraction. For the Ni(II) complexes, the stabilities of their high-and low-spin isomers were evaluated, and the structural features were revealed. The barriers to mutual transformations of the low-and high-spin Ni(II) complexes are low.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Rice, C.R. and Anderson, K.M., Polyhedron, 2000, vol. 19, no. 4, p. 495.
Griffiths, P.M., Loiseau, F., Puntoriero, F., Serroni, S., and Campagna, S., J. Chem. Soc., Chem. Commun., 2000, no. 10, p. 2297.
Hu Yi-Zhen, Xiang Quin, and Thummel, R.P., Inorg. Chem., 2002, vol. 41, no. 13, p. 3423.
Demidov, V.N., Kukushkin, Yu.N., Iretskii, A.V., Zhidkova, O.B., and Vedeneeva, L.N., Zh. Obshch. Khim., 1989, vol. 59, no. 8, p. 1886.
Demidov, V.N., Denisov, I.A., Belyaev, A.N., Yakovlev, V.N., and Kukushkin, Yu.N., Koord. Khim., 1991, vol. 17, no. 12, p. 1717.
Demidov, V.N., Zh. Prikl. Khim., 1992, vol. 65, no. 7, p. 1654.
Vedeneeva, L.N. and Demidov, V.N., in Nauka v reshenii problem Verkhekamskogo promyshlennogo regiona: Sbornik nauchnykh trudov (Science in Solving Problems of Upper-Kama Industrial Region: Coll. of Scientific Works), Berezniki, 1998, issue 1, p. 16.
Demidov, V.N., Aleksandrova, E.A., Vedeneeva, L.N., and Konovalov, L.V., Abstracts of Papers, XX Mezhdunarodnaya Chugaevskaya konferentsiya po koordinatsionnoi khimii (XX Int. Chugaev Conf. on Coordination Chemistry), Rostov-on-Don, 2001, p. 203.
Demidov, V.N., Puzenko, V.G., Simanova, S.A., Konovalov, L.V., Alexandrova, E.A., Pakhomova, T.B., and Savinova, A.I., Abstracts of Papers, Vth Conf. on Cluster’s Chemistry and Polynuclear Compounds, Clusters-2006, Astrakhan: Russian Acad. Sci., 2006, p. 18.
Demidov, V.N., Puzenko, V.G., Libov, V.S., Simanova, S.A., Konovalov, L.V., Alexandrova, E.A., and Pakhomova, T.B., Abstracts of Papers, Vth Conf. on Cluster’s Chemistry and Polynuclear Compounds, Clusters-2006, Astrakhan: Russian Acad. Sci., 2006, p. 77.
Demidov, V.N., Puzenko, V.G., Simanova, S.A., Vedeneeva, L.N., Konovalov, L.V., Libov, V.S., Pakhomova, T.B., Aleksandrova, E.A., and Savinova, A.I., Abstracts of Papers, Mezhdunarodnaya konferentsiya po organicheskoi khimii “Organicheskaya khimiya ot Butlerova i Beil’shteina do sovremennosti” (Int. Conf. on Organic Chemistry “Organic Chemistry from Butlerov and Beilstein to the Present”), St. Petersburg, 2006, pp. 501, 502.
Demidov, V.N., Puzenko, V.G., Savinova, A.I., Vedeneeva, L.N., and Simanova, S.A., Abstracts of Papers, XVIII Mezhdunarodnaya Chernyaevskaya konferentsiya po khimii, analitike i tekhnologii platinovykh metallov (XVIII Int. Conf. on Chemistry, Analysis, and Technology of Platinum Metals), Moscow, 2006, p. 38.
Hay, P.J. and Wadt, W.R., J. Chem. Phys., 1985, vol. 82, no. 1, p. 284.
Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguen, K.A., Su, S.J., Windus, T.L., Dupuis, M., and Montgomery, J.A., J. Comput. Chem., 1993, vol. 14, no. 6, p. 1347.
Kato, M. and Takahashi, J., Crystallogr., Sect. C: Cryst. Struct. Commun., 1999, vol. 55, no. 5, p. 1809.
Pearson, R.G., J. Am. Chem. Soc., 1963, vol. 85, no. 10, p. 3533.
Cotton, F.A. and Wilkinson, G., Advanced Inorganic Chemistry: A Comprehensive Text, New York: Interscience, 1962.
Panina, N.S., Demidov, N.S., and Simanova, S.A., Zh. Obshch. Khim., 2008, vol. 78, no. 5, p. 771.
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © N.S. Panina, V.N. Demidov, S.A. Simanova, 2008, published in Zhurnal Obshchei Khimii, 2008, Vol. 78, No. 5, pp. 777–782.
Rights and permissions
About this article
Cite this article
Panina, N.S., Demidov, V.N. & Simanova, S.A. A DFT study of transition metal complexes with 1,10-phenanthroline, C-C-dimeric 2,2′-bi-1,10-phenanthroline, and its tetraaza chromophore anion. Russ J Gen Chem 78, 919–924 (2008). https://doi.org/10.1134/S1070363208050149
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1070363208050149