Multicenter indices (MCI) [1-10] are used in a number of situations such as the analysis of conjugation and hyperconjugation effects [7], to identify agostic bonds, to account for electron distributions in molecules [4-5] or to study aromaticity in both organic [9] and all-metal compounds [10-11]. The formula of MCI involves the intuitive n-order central moment of the electron population [12-13], which depends on the n-order RDM. The calculation of the n-RDM is overwhelmingly expensive for correlated wavefunctions and, therefore, there are so few studies of MCI available in the literature. In this talk we review the applications of MCI and suggest a new approximation for the 3-RDM that provides more accurate MCI values than the approximations suggested thus far in the literature [15-16]. [1] Giambiagi, M. et al. A. P. Phys. Chem. Chem. Phys. 2 (2000) 3381.[2] Bultinck, P et al. J. Phys. Org. Chem. 18 (2005) 706.[3] Cioslowski, J. et al. J. Phys. Chem. A 111 (2007) 6521.[4] Pend�s, A. M. et al. Phys. Chem. Chem. Phys. 9 (2007) 1087.[5] Pend�s, A. M. et al. J. Chem. Phys. 127 (2007) 144103.[6] Ponec, R. et al. J. Phys. Chem. A 101 (1997) 1738.[7] Feixas, F. et al. J. Phys. Chem. A 115 (2011) 13104.[8] Bultinck, P. Faraday Discuss. 135 (2007) 347.[9] Feixas, F. et al. J. Comput. Chem. 29 (2008) 1543.[10] Feixas, F. et al. Theor. Chem. Acc. 128 (2011) 419.[11] Feixas, F. et al. J. Chem. Theory Comput. 6 (2010) 1118.[12] Giambiagi, M. et al. Struct. Chem. 1 (1990) 423.[13] Francisco, E. et al. J. Chem. Phys 126 (2007) 094102.[14] Feixas, F. et al. submitted.[15] Colmenero, F. et al. Int. J. Quantum Chem. 51 (1994) 369.[16] Mazziotti, D. A. Phys. Rev. A 57 (1998) 4219.

Multicenter Bond Index: A versatile tool to characterize electron delocalization and aromaticity

248th National Meeting (2014)

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