THE CHEMICAL BONDING OF Re₃Cl₉ AND REVEALED BY THE ADAPTIVE NATURAL DENSITY PARTITIONING ANALYSES

REFERENCES

• Alvarado-Soto , L. , R. Ramirez-Tagle , and R. Arratia-Perez . 2008 . Spin–orbit effects on the aromaticity of the Re3Cl9 and Re3Br9 clusters . Chem. Phys. Lett. , 467 : 94 – 96 .
   Web of Science ®Google Scholar
• Alvarado-Soto , L. , R. Ramirez-Tagle , and R. Arratia-Perez . 2009 . Spin−orbit effects on the aromaticity of the (X[dbnd]Cl, Br) cluster ions . J. Phys. Chem. A. , 113 : 1671 – 1673 .
   PubMed Web of Science ®Google Scholar
• Zubarev , D. , Yu. and A. I. Boldyrev . 2008 . Developing paradigms of chemical bonding: adaptive natural density partitioning . Phys. Chem. Chem. Phys. , 10 : 5207 – 5217 .
   PubMed Web of Science ®Google Scholar
• Zubarev , D. Yu. and A. I. Boldyrev . 2008 . Revealing intuitively assessable chemical bonding patterns in organic aromatic molecules via Adaptive Natural Density Partitioning . J. Org. Chem. , 73 : 9251 – 9258 .
   PubMed Web of Science ®Google Scholar
• Zubarev , D. , Yu. and A. I. Boldyrev . 2009 . Deciphering chemical bonding in golden cages . J. Phys. Chem. , 13 : 866 – 868 .
   Web of Science ®Google Scholar
• Cotton , F. A. and T. Haas . 1964 . A molecular orbital treatment of the bonding in certain metal atom clusters . Inorg. Chem. , 3 : 10 – 17 .
   Web of Science ®Google Scholar
• Cotton , F. A. , N. F. Curtis , C. B. Harris , B. F. G. Johnson , S. J. Lippard , J. T. Mague , W. R. Robinson , and J. S. Wood . 1964 . Mononuclear and polynuclear chemistry of rhenium (III): its pronounced homophilicity . Science. , 145 : 1305 – 1307 .
   PubMed Web of Science ®Google Scholar
• Bursten , B. E. , F. A. Cotton , J. C. Green , E. A. Seddon , and G. G. Stanley . 1980 . Electronic structures and photoelectron spectra of the metal atom cluster species Re3Cl9, Re3Br9, [Re3Cl12]3− . J. Am. Chem. Soc. , 102 : 955 – 968 .
   Web of Science ®Google Scholar
• Trogler , W. C. , D. E. Ellis , and J. Berkowitz . 1979 . Spectroscopic and theoretical studies of metal cluster complexes. 1. The He(I) photoelectron spectrum of Re3Cl9. Calculations by the SCC DV Xα method of Re3Cl9 and . J. Am. Chem. Soc. , 101 : 5896 – 5901 .
   Web of Science ®Google Scholar
• Pauling , L. 1931 . The nature of the chemical bond. Application of results obtained from the quantum mechanics and from a theory of paramagnetic susceptibility to the structure of molecules . J. Am. Chem. Soc. , 53 : 1367 – 1400 .
   Google Scholar
• Foster , J. M. and S. F. Boys . 1960 . Canonical configurational interaction procedure . Rev. Mod. Phys. , 32 : 300 – 302 .
   Web of Science ®Google Scholar
• Edmiston , C. and K. Ruedenberg . 1963 . Localized atomic and molecular orbitals . Rev. Mod. Phys. , 35 : 457 – 464 .
   Web of Science ®Google Scholar
• Pipek , J. and P. G. Mezey . 1989 . A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions . J. Chem. Phys. , 90 : 4916 – 4926 .
   Web of Science ®Google Scholar
• Foster , J. P. and F. Weinhold . 1980 . Natural hybrid orbitals . J. Am. Chem. Soc. , 102 : 7211 – 7218 .
   Web of Science ®Google Scholar
• Reed , A. E. , L. A. Curtiss , and F. Weinhold . 1988. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. , 88: 899–926.
   Web of Science ®Google Scholar
• Li , X. , A. E. Kuznetsov , H. F. Zhang , A. I. Boldyrev , and L. S. Wang . 2001 . Observation of all-metal aromatic molecules . Science , 291 : 859 – 861 .
   PubMed Web of Science ®Google Scholar
• Becke , A. D. 1993 . Density-functional thermochemistry. III. The role of exact exchange . J. Chem. Phys. , 98 : 5648 – 5652 .
   Web of Science ®Google Scholar
• Vosko , S. H. , L. Wilk , and M. Nusair . 1980 . Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis . Can. J. Phys. , 58 : 1200 – 1211 .
   Web of Science ®Google Scholar
• Lee , C. , W. Yang , and R. G. Parr . 1988 . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density . Phys. Rev. B. , 37 : 785 – 789 .
   PubMed Web of Science ®Google Scholar
• Hay , P. J. and W. R. Wadt . 1985 . Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals . J. Chem. Phys. , 82 : 299 – 310 .
   Web of Science ®Google Scholar
• Becke , A. D. 1988 . Density-functional exchange-energy approximation with correct asymptotic behavior . Phys. Rev. A , 38 : 3098 – 3100 .
   PubMed Web of Science ®Google Scholar
• Perdew , J. P. , J. A. Chevary , S. H. Vosko , K. A. Jackson , M. R. Pederson , D. J. Singh , and C. Fiolhais . 1992 . Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation . Phys. Rev. B , 46 : 6671 – 6687 .
   PubMed Web of Science ®Google Scholar
• Perdew , J. P. , J. A. Chevary , S. H. Vosko , K. A. Jackson ,, M. R. Pederson , D. J. Singh , and C. Fiolhais . 1993 . Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation . Phys. Rev. B , 48 : 4978 – 4978 .
   PubMed Web of Science ®Google Scholar
• Perdew , J. P. , K. Burke , and Y. Wang 1996 . Generalized gradient approximation for the exchange-correlation hole of a many-electron system . Phys. Rev. B , 54 : 16533 – 16539 .
   PubMed Web of Science ®Google Scholar
• Perdew , J. P. , K. Burke , and M. Ernzerhof . 1996 . Generalized gradient approximation made simple . Phys. Rev. Lett. , 77 : 3865 – 3868 .
   PubMed Web of Science ®Google Scholar
• Perdew , J. P. , K. Burke , and M. Ernzerhof . 1997 . Generalized gradient approximation made simple [Phys. Rev. Lett. 77, 3865 (1996)] . Phys. Rev. Lett. , 78 : 1396 – 1396 .
   Web of Science ®Google Scholar
• et al. ., 2003 . The Gaussian 03 program (revision D.01) , Gaussian, Inc. , Pittsburgh , PA .
   Google Scholar
• Portmann , S. 2002 . MOLEKEL, Version 4.3., CSCS/ETHZ .
   Google Scholar
• Bertrand , J. A. , F. A. Cotton , and W. A. Dollase 1963 . The crystal structure of cesium dodecachlorotrirhenate-(III), a compound with a new type of metal atom cluster . Inorg. Chem. , 2 : 1166 – 1171 .
   Web of Science ®Google Scholar
• Wu , W. , B. Ma , J. I. C. Wu , P. v. R. Schleyer , and Y. Mo . 2009 . Is cyclopropane really the σ-aromatic paradigm? Chem. Eur. J. , 15 : 9730 – 9736 .
   PubMed Web of Science ®Google Scholar
• Minkin , V. I. , M. N. Glukhovtsev , and B. Y. Simkin . 1994. Aromaticity and Antiaromaticity , Wiley , New York.
   Google Scholar
• Schleyer , P. v. R. , ed. 2005 . Special edition on delocalization pi and sigma . Chem. Rev. , 105 : 10 .
   Google Scholar
• Schleyer , P. v. R. , ed. 2001 . Special edition on aromaticity . Chem. Rev. , 101 : 5 .
   Google Scholar
• Schleyer , P. v. R. , C. Maerker , A. Dransfeld , H. Jiao , and N. J. R. v. E. Hommes . 1996 . Nucleus-independent chemical shifts: a simple and efficient aromaticity probe . J. Am. Chem. Soc. , 118 : 6317 – 6318 .
   PubMed Web of Science ®Google Scholar