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Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

Journal Article · · Inorganic Chemistry
 [1];  [2]
  1. Quantum Simulation Technologies, Inc., Cambridge, Massachusetts 02139, United States
  2. Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States

Not provided.

Research Organization:
Univ. of South Dakota, Vermillion, SD (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019463; AC02-05CH11231
OSTI ID:
1977874
Journal Information:
Inorganic Chemistry, Vol. 60, Issue 24; ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (47)

Mononuclear and Polynuclear Chemistry of Rhenium (III): Its Pronounced Homophilicity journal September 1964
Multiple Bonds Between Metal Atoms book January 2005
Metal–Metal Bonds: From Fundamentals to Applications journal June 2017
Synthesis of a Stable Compound with Fivefold Bonding Between Two Chromium(I) Centers journal September 2005
Photochemistry of metal-metal bonds journal June 1985
Introduction and General Survey of Metal–Metal Bonds book March 2015
Meeting of the metals journal April 2013
Introduction to Metal–Organic Frameworks journal September 2011
Group 6 Metal–Metal Bonds book March 2016
Quadruply Bonded Dimetal Units Supported by 2,4,6-Triisopropylbenzoates MM(TiPB) 4 (MM = Mo 2 , MoW, and W 2 ): Preparation and Photophysical Properties journal April 2009
A triad of homologous, air-stable compounds containing short, quadruple bonds between metal atoms of Group 6 journal July 1978
Exceedingly short metal-to-metal multiple bonds journal October 1977
The Shortest Metal−Metal Bond Yet:  Molecular and Electronic Structure of a Dinuclear Chromium Diazadiene Complex journal November 2007
Metal-Metal Distances at the Limit: A Coordination Compound with an Ultrashort Chromium-Chromium Bond journal September 2008
Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel journal January 2015
Stepwise Construction of the CrCr Quintuple Bond and Its Destruction upon Axial Coordination journal June 2012
Structure of dichromium tetraacetate by gas-phase electron diffraction journal January 1985
After 155 Years, A Crystalline Chromium Carboxylate with a Supershort Cr−Cr Bond journal January 2000
On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds journal June 2010
Assessing Metal-Metal Multiple Bonds in CrCr, MoMo, and WW Compounds and a Hypothetical UU Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods journal January 2012
Analyses on Molecular Properties of the Diamidinate Cr I –Cr I Complex by Multireference and DFT Approaches journal August 2019
Trends in the Bond Multiplicity of Cr 2 , Cr 3 , and Cr 2 M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions journal January 2019
A Theoretical Analysis of Supported Quintuple and Quadruple Chromium–Chromium Bonds journal June 2012
Nature of Bonding in Complexes Containing “Supershort” Metal−Metal Bonds. Raman and Theoretical Study of M 2 (dmp) 4 [M = Cr (Natural Abundance Cr, 50 Cr, and 54 Cr) and Mo; dmp = 2,6-Dimethoxyphenyl] journal February 2010
Electronic absorption and emission spectra of complexes containing dichromium, dimolybdenum, and ditungsten quadruple bonds journal August 1983
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces journal April 2020
Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory journal February 2015
Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions journal July 2016
Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy journal April 2002
Theoretical investigation of molecular water adsorption on the Al(111) surface journal October 1994
Theoretically modelling the water bilayer on the Al(111) surface using cluster calculations journal January 1996
Computation of vibrational frequencies for adsorbates on surfaces journal January 1997
Characterization of Fermi resonances in adsorbate vibrational spectra using cluster calculations: Methoxy adsorption on Al(111) and Cu(111) journal January 1999
A vibrational analysis with Fermi resonances for methoxy adsorption on Cu(111) using ab initio cluster calculations journal January 2000
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn journal August 2005
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods journal August 2006
Accurate Coulomb-fitting basis sets for H to Rn journal January 2006
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) journal September 2004
Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr 2 Potential Energy Surface journal April 2011
Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited journal October 1995
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal July 2007
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Multiple chromium(II)-chromium(II) and rhodium(II)-rhodium(II) bonds journal May 1970
Dichromium and dimolybdenum compounds of 2,6-dimethoxyphenyl and 2,4,6-trimethoxyphenyl ligands journal August 1978
Electronic absorption spectrum of chromous acetate dihydrate and related binuclear chromous carboxylates journal November 1980
The Role of Vibrational Anharmonicity in the Computational Study of Thermal Spin Crossover journal September 2019