Relativistic effects for the reaction Sg + 6 CO → Sg(CO)6: Prediction of the mean bond energy, atomization energy, and existence of the first organometallic transactinide superheavy hexacarbonyl Sg(CO)6

Malli, Gulzari L.

doi:10.1063/1.4907595

Title: Relativistic effects for the reaction Sg + 6 CO → Sg(CO)6: Prediction of the mean bond energy, atomization energy, and existence of the first organometallic transactinide superheavy hexacarbonyl Sg(CO)6

Journal Article · Wed Feb 11 00:00:00 EST 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4907595· OSTI ID:1228542

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Department of Chemistry, Simon Fraser University, Burnaby, British Columbia V5A 1S6, Canada

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC03-76SF00098

OSTI ID:: 1228542

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 142 Journal Issue: 6; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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References (31)

Dirac–Fock Atomic Electronic Structure Calculations Using Different Nuclear Charge Distributions Visscher, L.; Dyall, K. G. Atomic Data and Nuclear Data Tables, Vol. 67, Issue 2 https://doi.org/10.1006/adnd.1997.0751	journal	November 1997
Element 106 Ghiorso, A.; Nitschke, J. M.; Alonso, J. R. Physical Review Letters, Vol. 33, Issue 25 https://doi.org/10.1103/PhysRevLett.33.1490	journal	December 1974
Electronic structures of metal hexacarbonyls Beach, Nancy A.; Gray, Harry B. Journal of the American Chemical Society, Vol. 90, Issue 21 https://doi.org/10.1021/ja01023a011	journal	October 1968
Prediction of the Bond Lengths, Vibrational Frequencies, and Bond Dissociation Energy of Octahedral Seaborgium Hexacarbonyl, Sg(CO) ₆ Nash, Clinton S.; Bursten, Bruce E. Journal of the American Chemical Society, Vol. 121, Issue 46 https://doi.org/10.1021/ja9928273	journal	November 1999
Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective Tiana, Davide; Francisco, E.; Blanco, M. A. Journal of Chemical Theory and Computation, Vol. 6, Issue 4 https://doi.org/10.1021/ct9006629	journal	March 2010
Structure and Bonding of the Transition-Metal Carbonyl Complexes M(CO) ₅ L (M = Cr, Mo, W) and M(CO) ₃ L (M = Ni, Pd, Pt; L = CO, SiO, CS, N ₂ , NO ⁺ , CN ^- , NC ^- , HCCH, CCH ₂ , CH ₂ , CF ₂ , H ₂ ) ¹ Ehlers, Andreas W.; Dapprich, Stefan; Vyboishchikov, Sergei F. Organometallics, Vol. 15, Issue 1 https://doi.org/10.1021/om950697a	journal	January 1996
A Theoretical Challenge: Transition-Metal Compounds Reiher, Markus CHIMIA International Journal for Chemistry, Vol. 63, Issue 3 https://doi.org/10.2533/chimia.2009.140	journal	March 2009
Theoretical predictions of properties and gas-phase chromatography behaviour of carbonyl complexes of group-6 elements Cr, Mo, W, and element 106, Sg Pershina, V.; Anton, J. The Journal of Chemical Physics, Vol. 138, Issue 17 https://doi.org/10.1063/1.4802765	journal	May 2013
Chemical properties of element 106 (seaborgium) Schädel, M.; Brüchle, W.; Dressler, R. Nature, Vol. 388, Issue 6637 https://doi.org/10.1038/40375	journal	July 1997
Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations Stanton, Richard E.; Havriliak, Stephen The Journal of Chemical Physics, Vol. 81, Issue 4 https://doi.org/10.1063/1.447865	journal	August 1984
Electronic Structure and Properties of Transition Metal Compounds Bersuker, Isaac B. WILEY & SONS, INC https://doi.org/10.1002/9780470573051	book	January 2010
First confirmation of the discovery of element 106 Gregorich, K. E.; Lane, M. R.; Mohar, M. F. Physical Review Letters, Vol. 72, Issue 10 https://doi.org/10.1103/PhysRevLett.72.1423	journal	March 1994
Dissociation energy of ekaplutonium fluoride E126F: The first diatomic with molecular spinors consisting of g atomic spinors Malli, Gulzari L. The Journal of Chemical Physics, Vol. 124, Issue 7 https://doi.org/10.1063/1.2173233	journal	February 2006
Ab initio all-electron fully relativistic Dirac–Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide Malli, Gulzari L. The Journal of Chemical Physics, Vol. 116, Issue 13 https://doi.org/10.1063/1.1453959	journal	April 2002
Density Functional Study of the Vibrational Spectra of Octahedral Transition-Metal Hexacarbonyls: Neutral Molecules (M = Cr, Mo, W) and Isoelectronic Ions (M = V, Nb, Ta; Mn, Re; Fe, Ru, Os; Co, Rh, Ir; Pt; Au) Jonas, Volker; Thiel, Walter Organometallics, Vol. 17, Issue 3 https://doi.org/10.1021/om9705822	journal	February 1998
Thermal stability and kinetic lability of the metal carbonyl bond. A theoretical study on M(CO)6 (M = chromium, molybdenum, tungsten), M(CO)5 (M = iron, ruthenium, osmium), and M(CO)4 (M = nickel, palladium, platinum) Ziegler, Tom; Tschinke, Vincenzo; Ursenbach, Charles Journal of the American Chemical Society, Vol. 109, Issue 16 https://doi.org/10.1021/ja00250a013	journal	August 1987
Quantum theory of chemical valence concepts: I. Definition of the charge on an atom in a molecule and of occupation numbers for electron density shared between atoms Roby, Keith R. Molecular Physics, Vol. 27, Issue 1 https://doi.org/10.1080/00268977400100071	journal	January 1974
Theoretical studies of the M–CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO) ₆ , Mo(CO) ₆ and W(CO) ₆ Ehlers, Andreas W.; Frenking, Gernot J. Chem. Soc., Chem. Commun., Issue 22 https://doi.org/10.1039/c39930001709	journal	January 1993
Energetics and electronic structure of chromium hexacarbonyl Kunze, Kathryn L.; Davidson, Ernest R. The Journal of Physical Chemistry, Vol. 96, Issue 5 https://doi.org/10.1021/j100184a022	journal	March 1992
Relativistic self‐consistent‐field (RSCF) theory for closed‐shell molecules Malli, Gulzari; Oreg, J. The Journal of Chemical Physics, Vol. 63, Issue 2 https://doi.org/10.1063/1.431364	journal	July 1975
The Nature of the Bonding in Transition-Metal Compounds Frenking, Gernot; Fröhlich, Nikolaus Chemical Reviews, Vol. 100, Issue 2 https://doi.org/10.1021/cr980401l	journal	February 2000
The transition metal-carbonyl bond Davidson, Ernest R.; Kunze, Kathryn L.; Machado, Francisco B. C. Accounts of Chemical Research, Vol. 26, Issue 12 https://doi.org/10.1021/ar00036a004	journal	December 1993
Superheavy carbonyls Loveland, W. Science, Vol. 345, Issue 6203 https://doi.org/10.1126/science.1259349	journal	September 2014
Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration Malli, Gulzari L. Theoretical Chemistry Accounts, Vol. 118, Issue 3 https://doi.org/10.1007/s00214-007-0335-1	journal	June 2007
Photoionization studies of metal carbonyls. I. Ionization potentials and the bonding in Group VI metal hexacarbonyls and in mononuclear carbonyls and nitrosyl carbonyls of iron, cobalt, and nickel Lloyd, D. R.; Schlag, E. W. Inorganic Chemistry, Vol. 8, Issue 12 https://doi.org/10.1021/ic50082a003	journal	December 1969
Relativistic quantum chemistry: the MOLFDIR program package Visscher, L.; Visser, O.; Aerts, P. J. C. Computer Physics Communications, Vol. 81, Issue 1-2 https://doi.org/10.1016/0010-4655(94)90115-5	journal	June 1994
Bonding in metal hexacarbonyls Arratia‐Perez, Ramiro; Yang, Cary Y. The Journal of Chemical Physics, Vol. 83, Issue 8 https://doi.org/10.1063/1.449115	journal	October 1985
The generator coordinate Dirac–Fock method for open-shell atomic systems Malli, Gulzari L.; Ishikawa, Yasuyuki The Journal of Chemical Physics, Vol. 109, Issue 20 https://doi.org/10.1063/1.477545	journal	November 1998
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I Mulliken, R. S. The Journal of Chemical Physics, Vol. 23, Issue 10 https://doi.org/10.1063/1.1740588	journal	October 1955
Ab initio all-electron fully relativistic Dirac–Fock–Breit calculations for molecules of the superheavy transactinide elements: Rutherfordium tetrachloride Malli, Gulzari L.; Styszynski, Jacek The Journal of Chemical Physics, Vol. 109, Issue 11 https://doi.org/10.1063/1.477048	journal	September 1998
The Spectra and Electronic Structure of the Tetrahedral Ions MnO ₄ ⁻ , CrO ₄ ⁻⁻ , and ClO ₄ ⁻ Wolfsberg, Max; Helmholz, Lindsay The Journal of Chemical Physics, Vol. 20, Issue 5 https://doi.org/10.1063/1.1700580	journal	May 1952

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