Advanced search
Publication Cover
International Reviews in Physical Chemistry Volume 9, 1990 - Issue 2
Journal homepage
43
Views
62
CrossRef citations to date
0
Altmetric
Original Articles

Theoretical study of the bonding in molecular transition-metal cations

Charles W. Bauschlicher Jr Ames Research Center, National Aeronautics and Space Administration, Moffett Field, California, 94035, USA
&
Stephen R. Langhoff Ames Research Center, National Aeronautics and Space Administration, Moffett Field, California, 94035, USA
Pages 149-185 | Published online: 11 Aug 2008

Citations (62)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (3)

Boutheïna Kerkeni, Adelia J. A. Aquino, Michael R. Berman & William L. Hase. (2019) Structures and binding energies for complexations of different spin states of Ni+ and Ni2+ to aromatic molecules. Molecular Physics 117:9-12, pages 1392-1403.
Read now
David J. D. Wilson & Ellak I. Von Nagy-Felsobuki . (2005) Ab initio vibrational spectra and structure of the ground state of HeScH2+ . Molecular Physics 103:4, pages 507-520.
Read now
Jacques Weber, Dominique Stussi, Peter Fluekiger, Pierre-Yves Morgantini & E. Peter Kündig. (1992) Development and Applications of an Extended-üuckel-Based Reactivity Index for Organometallic Complexes. Comments on Inorganic Chemistry 14:1, pages 27-62.
Read now

Articles from other publishers (59)

Stefano Falcinelli & Marzio Rosi. (2020) Production and Characterization of Molecular Dications: Experimental and Theoretical Efforts. Molecules 25:18, pages 4157.
Crossref
Wenli Zou & Bingbing Suo. (2016) Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) Including Spin–Orbit Coupling. The Journal of Physical Chemistry A 120:32, pages 6357-6370.
Crossref
Heitor Avelino De Abreu, Luciana Guimarães & Hélio Anderson Duarte. (2006) Density-Functional Theory Study of Iron(III) Hydrolysis in Aqueous Solution. The Journal of Physical Chemistry A 110:24, pages 7713-7718.
Crossref
David J. D. Wilson & Ellak I. von Nagy-Felsobuki. (2006) The electronic structure of transition metal dihelide dications. Physical Chemistry Chemical Physics 8:29, pages 3399.
Crossref
Helmut Schwarz. (2004) On the spin-forbiddeness of gas-phase ion–molecule reactions: a fruitful intersection of experimental and computational studies. International Journal of Mass Spectrometry 237:1, pages 75-105.
Crossref
Mendel Trachtman & Charles W Bock. (2004) Binding of the metal ions Cr+, Mn2+, and Fe3+ to the second-row hydrides BeH2, BH3, NH3, OH2, FH, and their associated anions BeH?, BH2?, NH2?, OH?, F?: a computational study. Journal of Molecular Structure: THEOCHEM 672:1-3, pages 75-96.
Crossref
Lixiang Sun, Yuxiang Bu & Shihai Yan. (2003) Structure analysis of SiSO+ and GeSO+ systems in doublet state at density functional theory and wavefunction-correlated levels. Chemical Physics Letters 377:3-4, pages 462-468.
Crossref
Ana Martínez, Benoit Simard & Dennis R. Salahub. (2003) Interaction of Y, Y 2 , Mo, and Mo 2 with NH 3 . A Density Functional Study . The Journal of Physical Chemistry A 107:20, pages 4136-4140.
Crossref
David J. D. Wilson, Colin J. Marsden & Ellak I. von Nagy-Felsobuki. (2003) Ab initio calculations on first row transition metal hydrides TMH n+ and helides TMHe (n+1)+ (TM = Sc–Cu, n = 0–2) . Phys. Chem. Chem. Phys. 5:2, pages 252-258.
Crossref
S Antonczak, N Marchandé, D Cabrol-Bass & S Géribaldi. (2003) Theoretical interpretation of the observed diastereoisomeric differentiation of cis- and trans-2-methylcyclohexanol in the gas phase mediated by scandium(I). International Journal of Mass Spectrometry 222:1-3, pages 383-396.
Crossref
S.C Farantos, E Filippou, S Stamatiadis, G.E Froudakis, M Mühlhäuser, M Massaouti, A Sfounis & M Velegrakis. (2002) Photofragmentation spectra of Sr+CO complex: experiment and ab initio calculations. Chemical Physics Letters 366:3-4, pages 231-237.
Crossref
David J.D Wilson, Colin J Marsden & Ellak I von Nagy-Felsobuki. (2002) Ab initio structures and stabilities of HeTM3+ (TM=Sc–Cu). Chemical Physics 284:3, pages 555-563.
Crossref
Charles W. Bock & Mendel Trachtman. (2002) Binding of the Two-Valence-Electron Metal Ions Sc + , Ti 2+ , and V 3+ to the Second-Row Hydrides BeH 2 , BH 3 , NH 3 , OH 2 , and FH:  A Computational Study . Inorganic Chemistry 41:18, pages 4680-4688.
Crossref
David J. D. Wilson, Colin J. Marsden & Ellak I. von Nagy-Felsobuki. (2002) Ab Initio Structures and Stabilities of Doubly Charged Diatomic Metal Helides for the First Row Transition Metals. The Journal of Physical Chemistry A 106:32, pages 7348-7354.
Crossref
D. Bellert & W. H. Breckenridge. (2002) Bonding in Ground-State and Excited-State A + ·Rg van der Waals Ions (A = Atom, Rg = Rare-Gas Atom):  A Model-Potential Analysis . Chemical Reviews 102:5, pages 1595-1622.
Crossref
Yuxiang Bu. (2002) The bonding character of AlSO isomers in quartet excited states: Ab initio and density functional theory studies. International Journal of Quantum Chemistry 87:4, pages 181-191.
Crossref
Yuxiang Bu. (2001) Theoretical approaches of the isomerization mechanism of GaSO isomers in doublet states at density functional theory levels. Chemical Physics 273:2-3, pages 103-115.
Crossref
Mendel Trachtman, George D. Markham, Jenny P. Glusker, Philip George & Charles W. Bock. (2001) Interactions of Metal Ions with Water:  Ab Initio Molecular Orbital Studies of Structure, Vibrational Frequencies, Charge Distributions, Bonding Enthalpies, and Deprotonation Enthalpies. 2. Monohydroxides. Inorganic Chemistry 40:17, pages 4230-4241.
Crossref
D. Majumdar, S. Roszak & K. Balasubramanian. (2001) Interaction of benzene (Bz) with Pt and Pt2: A theoretical study on Bz–Pt2, Bz2–Pt, Bz2–Pt2, and Bz3–Pt2 clusters. The Journal of Chemical Physics 114:23, pages 10300-10310.
Crossref
DANNI L. HARRIS & GILDA H. LOEW. (2012) Proximal ligand effects on electronic structure and spectra of compound I of peroxidases. Journal of Porphyrins and Phthalocyanines 05:03, pages 334-344.
Crossref
Ana Martı́nez, Patrizia Calaminici, Andreas M. Köster & Dennis R. Salahub. (2001) Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential. The Journal of Chemical Physics 114:2, pages 819-825.
Crossref
Stephen J. Klippenstein & Chia-Ning Yang. (2000) Density functional theory predictions for the binding of transition metal cations to pi systems: from acetylene to coronene and tribenzocyclyne. International Journal of Mass Spectrometry 201:1-3, pages 253-267.
Crossref
Yuxiang Bu. (2000) The bonding character of the cyclic AlSO and GaSO species: ab initio investigations at density functional theory and the electron correlation levels. Chemical Physics Letters 322:6, pages 503-512.
Crossref
John Husband, Fernando Aguirre, Christopher J. Thompson, Christopher M. Laperle & Ricardo B. Metz. (2000) Photofragment Spectroscopy of FeCH 2 + , CoCH 2 + , and NiCH 2 + near the M + −CH 2 Dissociation Threshold . The Journal of Physical Chemistry A 104:10, pages 2020-2024.
Crossref
James F. Harrison. (2000) Electronic Structure of Diatomic Molecules Composed of a First-Row Transition Metal and Main-Group Element (H−F). Chemical Reviews 100:2, pages 679-716.
Crossref
Kevin C. Crellin, J.L. Beauchamp, W.A. GoddardIIIIII, S. Geribaldi & M. Decouzon. (1999) Sigma-bond metathesis reactions of Sc(OCD3)2+ with water, ethanol, and 1-propanol: measurements of equilibrium constants, relative bond strengths, and absolute bond strengths. International Journal of Mass Spectrometry 182-183, pages 121-138.
Crossref
Ana Martínez. (1998) Reaction of a Cr Atom with H 2 , N 2 , and O 2 :  A Density Functional Study . The Journal of Physical Chemistry A 102:8, pages 1381-1388.
Crossref
D. Tanke, H.G.G. Wagner & I.S. Zaslonko. (1998) Mechanism of the action of iron-bearing additives on soot formation behind shock waves. Symposium (International) on Combustion 27:1, pages 1597-1604.
Crossref
John G. Kaup & W. H. Breckenridge. (1997) Bond energies of CaAr+, CaKr+, and CaXe+ from resonant two-color photoionization thresholds. The Journal of Chemical Physics 107:12, pages 4451-4457.
Crossref
John G. Kaup & W. H. Breckenridge. (1997) Bond energies of MgKr+ and MgXe+ from resonant two-color photoionization thresholds. The Journal of Chemical Physics 107:7, pages 2180-2186.
Crossref
D. Majumdar, S. Roszak & K. Balasubramanian. (1997) Theoretical study of the interaction of benzene with Rh+ and Rh2+ cations. The Journal of Chemical Physics 107:2, pages 408-414.
Crossref
Dan Harris, Gilda H. Loew & Andrew Komornicki. (1997) Structure and Relative Spin-State Energetics of [Fe(H 2 O) 6 ] 3+ :  A Comparison of UHF, Møller−Plesset, Nonlocal DFT, and Semiempircal INDO/S Calculations . The Journal of Physical Chemistry A 101:21, pages 3959-3965.
Crossref
Mariona Sodupe, Vicen� Branchadell, Antonio Oliva & Juan Bertran. (1997) Theoretical study of ScCO2+. International Journal of Quantum Chemistry 63:2, pages 523-528.
Crossref
Kevin C. Crellin, J. L. Beauchamp, S. Geribaldi & M. Decouzon. (1996) σ-Bond Metathesis Reactions of Sc(CH 3 ) 2 + with Secondary C−H Bonds:  Reactivity with Cyclohexane and Cyclopentane . Organometallics 15:25, pages 5368-5373.
Crossref
Steven Massick & W. H. Breckenridge. (1996) Doubly excited valence states of neutral van der Waals molecules: Mg(3 p π,3 p π 3 P J )⋅Ar(3Σ−) . The Journal of Chemical Physics 105:15, pages 6154-6163.
Crossref
Steven Massick & W.H. Breckenridge. (1996) A determination of the ionization threshold for the Mg(3s3p3P0) ? Ar(3?0?) metastable state: The bond energy of MgAr+. Chemical Physics Letters 257:5-6, pages 465-470.
Crossref
M. Braga, A.L. Almeida & C.A. Taft. (1996) Theoretical study of the interaction of CuCO+ with Ar. Journal of Molecular Structure: THEOCHEM 362:3, pages 359-363.
Crossref
Petra A. M. van Koppen, Paul R. Kemper & Michael T. Bowers. 1996. Organometallic Ion Chemistry. Organometallic Ion Chemistry 157 196 .
Charles W. BauschlicherJr.Jr., Stephen R. Langhoff & Harry Partridge. 1996. Organometallic Ion Chemistry. Organometallic Ion Chemistry 47 87 .
P. B. Armentrout & Bernice L. Kickel. 1996. Organometallic Ion Chemistry. Organometallic Ion Chemistry 1 45 .
Luis Rodríguez-Santiago, Vicenç Branchadell & Mariona Sodupe. (1995) Theoretical study of the bonding of NO2 to Cu and Ag. The Journal of Chemical Physics 103:22, pages 9738-9743.
Crossref
S Roszak & K Balasubramanian. (1995) Theoretical study of the interaction of benzene with platinum atom and cation. Chemical Physics Letters 234:1-3, pages 101-106.
Crossref
James R. Lyons. (1995) Metal Ions in the Atmosphere of Neptune. Science 267:5198, pages 648-651.
Crossref
Philippe Mourgues & Gilles Ohanessian. (2005) Modulation of the gas‐phase reactivity of W + by carbonyl ligands: Activation of hydrocarbons by W(CO) (x=1–4) . Rapid Communications in Mass Spectrometry 9:12, pages 1201-1209.
Crossref
Gert von Helden, Nigel G. Gotts, Philippe Maitre & Michael T. Bowers. (1994) The structures of small iron-carbon cluster anions. Linear to planar to three-dimensional. Chemical Physics Letters 227:6, pages 601-608.
Crossref
M. Azzaro, S. Breton, M. Decouzon & S. Geribaldi. (1993) Fourier transform mass spectrometric studies of isovalent rare earth ions Sc+, Y+ and Lu+ with methanol. Formation of dimethoxide?metal species M(OCH3)+2. International Journal of Mass Spectrometry and Ion Processes 128:1-2, pages 1-20.
Crossref
Eric Magnusson & Nigel W. Moriarty. (2004) Computational convergence of electronic structure calculations of transition metal ligand complexes. Journal of Computational Chemistry 14:8, pages 961-969.
Crossref
Karsten Eller. (1993) Reactions of monosubstituted alkanes with bare metal ions.. Coordination Chemistry Reviews 126:1-2, pages 93-147.
Crossref
Ingvar Wallace & W. H. Breckenridge. (1993) Spectroscopic characterization of the X  1Σ+ and C  1Π states of the Mg⋅Ne molecule . The Journal of Chemical Physics 98:4, pages 2768-2773.
Crossref
Yasmin A. Ranasinghe & Ben S. Freiser. (1992) Gas-phase photodissociation of MC2H+2 (M=Sc, Y, La). Determination of D0(M+?C2H2). Chemical Physics Letters 200:1-2, pages 135-141.
Crossref
I. P�pai, A. Goursot, A. St-Amant & D. R. Salahub. (1992) Molecular structure of mono- and dicarbonyls of rhodium and palladium. Theoretica Chimica Acta 84:3, pages 217-235.
Crossref
Gert von Helden, Paul R. Kemper, Ming-Teh Hsu & Michael T. Bowers. (1992) Determination of potential energy curves for ground and metastable excited state transition metal ions interacting with helium and neon using electronic state chromatography. The Journal of Chemical Physics 96:9, pages 6591-6605.
Crossref
L. G. M. Pettersson, L. Karlsson, M. P. Keane, A. Naves de Brito, N. Correia, M. Larsson, L. Broström, S. Mannervik & S. Svensson. (1992) The x-ray excited Auger electron spectrum of NO and potential curves and photodissociation of the NO2+ ion. The Journal of Chemical Physics 96:7, pages 4884-4895.
Crossref
Charles W. BauschlicherJr.Jr., Mariona Sodupe & Harry Partridge. (1992) A theoretical study of the positive and dipositive ions of M(NH3) n and M(H2O) n for M=Mg, Ca, or Sr . The Journal of Chemical Physics 96:6, pages 4453-4463.
Crossref
Charles W. BauschlicherJr.Jr. & Stephen R. Langhoff. 1992. Gas Phase Metal Reactions. Gas Phase Metal Reactions 277 299 .
Charles W. BauschlicherJr.Jr., F. Bouchard, J.W. Hepburn, Terrance B. McMahon, Iriwan Surjasasmita, Lisa M. Roth, James R. Gord & Ben S. Freiser. (1991) On the structure of Al(acetone)+2. International Journal of Mass Spectrometry and Ion Processes 109, pages 15-30.
Crossref
J.M. Martinez-Magadán, A. Ramírez-Solís & O. Novaro. (1991) MCSCF+MRCI study of the interaction of Zn, Zn+ and Zn2+ with the hydrogen molecule. Chemical Physics Letters 186:1, pages 107-112.
Crossref
Knut FaegriJr.Jr. & Charles W. BauschlicherJr.Jr.. (1991) Heteronuclear transition metal diatomics: The bonding and electronic structure of ScNi, YNi, ScPd, and YPd. Chemical Physics 153:3, pages 399-408.
Crossref
P.P. Radi, G. von Helden, M.T. Hsu, P.R. Kemper & M.T. Bowers. (1991) Observation of small doubly charged niobium clusters. Chemical Physics Letters 179:5-6, pages 531-538.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.