THE CHEMICAL BONDING OF Re3Cl9 AND REVEALED BY THE ADAPTIVE NATURAL DENSITY PARTITIONING ANALYSES
作者： Alina P. Sergeeva , Alexander I. Boldyrev
DOI: 10.1080/02603590903498639
关键词:
摘要: Chemical bonding of neutral rhenium trichloride Re3Cl9 and doubly charged has been brought into question in the current work. Despite recently reported propositions π-aromaticity based on negative nuclear independent chemical shift (NICS) values[ 1 , 2 ] to contrary, it is shown be a purely classical molecule, according results developed Adaptive Natural Density Partitioning (AdNDP) analysis.[ 3-5 The formation three consecutive double bonds triatomic cycle formed by atoms that was initially predicted Cotton et al.[ 6-8 confirmed. picture changes dramatically upon addition two excess electrons Re3Cl9. resulting cluster are held together via single Re-Re σ-bonds, Re-Cl-Re totally delocalized π-bond valence d atomic orbitals (d-AO) with minor contributions coming from density associated wi...
sci-hub.se 参考文章(31)
P. Jeffrey Hay, Willard R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Journal of Chemical Physics. ,vol. 82, pp. 299- 310 ,(1985) , 10.1063/1.448975
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
J. P. Foster, F. Weinhold, Natural hybrid orbitals Journal of the American Chemical Society. ,vol. 102, pp. 7211- 7218 ,(1980) , 10.1021/JA00544A007
F. A. Cotton, T. E. Haas, A Molecular Orbital Treatment of the Bonding in Certain Metal Atom Clusters Inorganic Chemistry. ,vol. 3, pp. 10- 17 ,(1964) , 10.1021/IC50011A003
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671
J. M. Foster, S. F. Boys, Canonical Configurational Interaction Procedure Reviews of Modern Physics. ,vol. 32, pp. 300- 302 ,(1960) , 10.1103/REVMODPHYS.32.300
Chengteh Lee, Weitao Yang, Robert G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B. ,vol. 37, pp. 785- 789 ,(1988) , 10.1103/PHYSREVB.37.785
S. H. Vosko, L. Wilk, M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Canadian Journal of Physics. ,vol. 58, pp. 1200- 1211 ,(1980) , 10.1139/P80-159
Alan E. Reed, Larry A. Curtiss, Frank Weinhold, Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint Chemical Reviews. ,vol. 88, pp. 899- 926 ,(1988) , 10.1021/CR00088A005
János Pipek, Paul G. Mezey, A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions The Journal of Chemical Physics. ,vol. 90, pp. 4916- 4926 ,(1989) , 10.1063/1.456588