Theoretical Studies on the [Y—C8H8—Y]2+ and L[Y—C8H8—Y]L (L=F, Cl, Br, I, Cp) Inverse Sandwiches with Y—Y Bond Passing Through the Ligand†

doi:10.7503/cjcu20160586

Abstract

Abstract:

The inverse sandwiches [Y—C₈H₈—Y]²⁺ and L[Y—C₈H₈—Y]L(L=F, Cl, Br, I) were theoretically investigated. The calculated results show that the singlet isomers with inverse sandwich configuration are the ground states, which are relatively stable against isomerization. [Y—C₈H₈—Y]²⁺and L[Y—C₈H₈—Y]L(M=Cl, Br, I) have distinct Y—Y metallic bond passing through the center hole of C₈H₈ ligand, yet the Y—Y interaction in F[Y—C₈H₈—Y]F is very weak. Besides, the multiple-decker sandwich Cp[Y—C₈H₈—Y]Cp(Cp=C₅H₅) also has Y—Y metallic bond passing through the center ligand. The results also show that the stronger the Y—Y bond is, the higher the dissociation energy of coordinated complex is. The bond passing through the ligand makes a noticeable contribution to the stability of inverse sandwiches.

Key words: Organic metal, Aromatic ligand, Metal-metal bond, Transition metal, Scandium family

CLC Number:

O641

TrendMD:

LIU Nannan, YU Shuang, DING Yihong. Theoretical Studies on the [Y—C₈H₈—Y]²⁺ and L[Y—C₈H₈—Y]L (L=F, Cl, Br, I, Cp) Inverse Sandwiches with Y—Y Bond Passing Through the Ligand^†[J]. Chem. J. Chinese Universities, 2016, 37(11): 2006.

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References 28

[1]	李思殿, 任光明, 苗常青, 李栋东. 高等学校化学学报, 2007, 28( 1), 129- 131
	Li S., D. , Ren G., M. , Miao C., Q. , Chem. J. Chinese Universities, 2007, 28( 1), 129- 131 (
[2]	赵树魁, 孙秀云, 方亮, 朱玉兰. 高等学校化学学报, 2007, 28( 9), 1731- 1734
	Zhao S., K. , Sun X., Y. , Fang, L. , Zhu Y., L. , Chem. J. Chinese Universities, 2007, 28( 9), 1731- 1734 (
[3]	Li M., J. , Zeng Z., Z. , Chem. Res. Chinese Universities, 2006, 22( 1), 6- 10
[4]	李志伟, 赵存元, 陈六平. 物理化学学报, 2008, 24( 5), 755- 759
	Li Z., W. , Zhao C., Y. , Chen L., P. , Acta Phys. -Chim. Sin., 2008, 24( 5), 755- 759 (
[5]	Wooles A., J. , Lewis, W. , Blake A., J. , Liddle S., T. , Organometallics, 2013, 32( 18), 5058- 5070
[6]	Patel, D. , Tuna, F. , McInnes E. J., L. , McMaster, J. , Lewis, W. , Blakea A., J. , Liddle S., T. , Dalton Trans., 2013, 42, 5224- 5227
[7]	Ferná, ndez I. , Cerpa, E. , Merino, G. , Frenking, G. , Organometallics, 2008, 27( 6), 1106- 1111
[8]	Nikiforov G., B. , Crewdson, P. , Gambarotta, S. , Korobkov, I. , Budzelaar P. H., M. , Organometallics, 2007, 26( 1), 48- 55
[9]	Liu N., N. , Mu, J. , Ding Y., H. , Int. J. Quantum. Chem., 2013, 113( 7), 1018- 1025
[10]	Liu N., N. , Ding Y., H. , Chin. J. Chem. Phys., 2015, 28( 6), 703- 710
[11]	Buchin, B. , Gemel, C. , Cadenbach, T. , Schmid, R. , Fischer R., A. , Angew. Chem. Int. Ed., 2006, 45, 1074- 1076
[12]	Krieck, S. , Gorls, H. , Yu, L. , Reiher, M. , Westerhausen, M. , J. Am. Chem. Soc., 2009, 131( 8), 2977- 2985
[13]	Tsai Y., C. , Wang P., Y. , Chen S., A. , Chen J., M. , J. Am. Chem. Soc., 2007, 129( 26), 8066- 8067
[14]	Tsai Y., C. , Wang P. Y., Lin K. M., Chen S. A., Chen J. M., Chem. Comm. , 2008, (2), 205- 207
[15]	Liu N., N. , Gao S., M. , Ding Y., H. , Dalton Trans., 2015, 44, 345- 350
[16]	Hatua, K. , Nandi P., K. , Chem. Phys. Lett., 2015, 628, 1- 8
[17]	Liu N., N. , Ding Y., H. , New J. Chem., 2015, 39, 1558- 1562
[18]	Zeimentz P., M. , Arndt, S. , Elvidge B., R. , Okuda, J. , Chem. Rev., 2006, 106, 2404- 2433
[19]	Perdew J., P. , Burke, K. , Ernzerhof, M. , Phys. Rev. Lett., 1996, 77( 18), 3865- 3868
[20]	Perdew J., P. , Burke, K. , Ernzerhof, M. , Phys. Rev. Lett., 1997, 78( 7), 1396- 1396
[21]	Becke A., D. , Phys. Rev. A, 1988, 38( 6), 3098- 3100
[22]	Perdew J., P. , Phys. Rev. B, 1986, 33( 12), 8822- 8824
[23]	Feller, D. , J. Comp. Chem., 1996, 17( 13), 1571- 1586
[24]	Schuchardt K., L. , Didier B., T. , Elsethagen, T. , Sun, L. , Gurumoorthi, V. , Chase, J. , Li, J. , Windus T., L. , J. Chem. Inf. Model., 2007, 47( 3), 1045- 1052
[25]	Frisch M., J. , Trucks G., W. , Schlegel H., B. , Scuseria G., E. , Robb M., A. , Cheeseman J., R. , Scalmani, G. , Barone, V. , Mennucci, B. , Petersson G., A. , Nakatsuji, H. , Caricato, M. , Li, M. , Hratchian H., P. , Izmaylov A., F. , Bloino, J. , Zheng, G. , Sonnenberg J., L. , Hada, M. , Ehara, M. , Toyota, K. , Fukuda, R. , Hasegawa, J. , Ishida, M. , Nakajima, T. , Honda, Y. , Kitao, O. , Nakai, H. , Vreven, T. , Montgomery J. A., Jr. , Peralta J., E. , Ogliaro, F. , Bearpark, M. , Heyd J., J. , Brothers, E. , Kudin K., N. , Staroverov V., N. , Kobayashi, R. , Normand, J. , Raghavachari, K. , Rendell, A. , Burant J., C. , Iyengar S., S. , Tomasi, J. , Cossi, M. , Rega, N. , Millam N., J. , Klene, M. , KnoM J., E. , Cross J., B. , Bakken, V. , Adamo, C. , Jaramillo, J. , Gomperts R., E. , Stratmann, O. , Yazyev A., J. , Austin, R. , Cammi, C. , Pomelli J., W. , Ochterski, R. , Martin R., L. , Morokuma, K. , Zakrzewski V., G. , Voth G., A. , Salvador, P. , Dannenberg J., J. , Dapprich, S. , Daniels A., D. , Farkas, O. , Foresman J., B. , Ortiz J., V. , Cioslowski, J. , Fom D., J. , Gaussian, 09 , Revision, A.1 , Gaussian, Inc. , Wallingford CT, 2009
[26]	Lu, T. , Chen, F. , J. Comp. Chem., 2012, 33, 580- 591
[27]	Noorizadeh, S. , Shakerzadeh, E. , Phys. Chem. Chem. Phys., 2010, 12, 4742- 4749
[28]	Yee K., A. , Hughbanks, T. , Inorg. Chem., 1980, 19, 2128- 2132

Theoretical Studies on the [Y—C₈H₈—Y]²⁺ and L[Y—C₈H₈—Y]L (L=F, Cl, Br, I, Cp) Inverse Sandwiches with Y—Y Bond Passing Through the Ligand^†

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