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> From chemistry-request@ccl.net Mon Mar 6 04:32:24 1995
Date: Mon, 06 Mar 1995 09:47:14 +0100
From: savary@sc2a.unige.ch (Francois Savary)
Subject: CCL:EHMO and ASED on organometallics (summary)
X-Sender: savary@sc2a.unige.ch
To: CHEMISTRY@ccl.net
Message-id: <01HNT7WLPPAQ001PK5@uni2b.unige.ch>
Hello,
I have asked one week ago the following question :
>I was wondering if someone out there knows of the existence of a review
>article on Extended Hueckel calculations on transition metals, with or
>without ASED corrections. If someone has a bibliography work on the subject,
>I would be also very much interested.
Thank you to everybody who replied.
The bibliography that comes with the cacao package you kind find at infomeister
seems to be a good starting point (see enclosed a copy thereafter).
here comes the answer I got, I have cut the ones that asked for a summary.
See you
Francois
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Francois Savary
University of Geneva
Department of Physical Chemistry CHIFI Weber
30 quai Ernest-Ansermet
CH-1211 Geneva 4
Lab : 112
Phone : +4122 702 65 32
Fax : +4122 702 65 18
e-mail : savary@sc2a.unige.ch
HTML : http://scsg9.unige.ch/tabmat.html (in french)
: http://scsg9.unige.ch/eng/toc.html (in english)
resume : http://scsg9.unige.ch/eng/cv.html
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the summary starts here
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Dear Dr. Savary,
You might try the book Theoretical Heterogeneous Catalysis by R.A. van Santen
(World Scientific, Singapore, 1991?). There are many references to papers
on adsorption of small molecules on surfaces of transition metals. Many
of these papers deal with EHT, with and without ASED.
Regards,
A.P.J. Jansen
Theory group, Laboratory of Inorganic Chemistry and Catalysis
Eindhoven University of Technology
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Hi Francois:
In the node 128.146.36.5 (www.ccl.net),
in the directory:
pub/chemistry/software/MS-WIUNDOWS/cacao
exist a file: cacao40.exe
this is a autoextract file for DOS. This is a Extended
Huckel Package with graphical features. Well, when you
extract this file, will be a file "biblio.txt".
contain a review of extended hueckel calculations
on transition metal complexes and more.
Hope that help you.
Grettings...
Antonio
Antonio Buljan
Department de Quimica Fisica
Facultat de Quimica
Universitat de Barcelona
Barcelona, Espanya.
E-mail: antonio@linus.qui.ub.es
------------------------------------------------------------------------------
From: "H. Tang (UH-Chem)"
The attached was the bibiographic document of CACAO program written by
Carlos Mialli and coworkers. It's very helpful as a fair comprehensive
list of the references on EHT.
Aaron
------------------------------------------------------------------------
SELECTED BIBLIOGRAPHY ON EXTENDED HUECKEL MOLECULAR ORBITALS THEORY
------------------------------------------------------------------------
BOOKS
1) Molecular Orbital Theory. An Introductory Lecture Note and Reprint
Volume, Ballhausen C.J. and Gray Harry B., W.A. Benjamin, 1965
2) Sigma Molecular Orbital Theory, Sinanoglu Oktay and Wiberg Kenneth B.,
Yale Univ. Press, 1970.
3) Introduction to Applied Quantum Chemistry, McGlynn S.P.,
Vanquickenborne L. G.; Kinoshita M. and Caroll D.G., Holt, Rinehart
and Winston, 1972. (chapter 4)
4) Quantum Chemistry, Lowe J.P., Academic Press, 1978. (chapters 10,14)
5) Molecular structure and bonding. The qualitative molecular orbital
approach, Gimarc B.M., Academic Press, 1979.
6) Molecular Shapes, Burdett Jeremy, John Wiley & Sons, 1980.
7) Theorie de la Structure Moleculaire, Minkine V., Simkine and Miniaev
Ruslan, MIR, 1982. (chapter 10)
8) Orbital Interactions in Chemistry, Albright T.A., Burdett J.K. and
Whangbo M.H., John Wiley & Sons, 1985. (The reference book for EHMO-FMO)
9) Applied Quantum Chemistry, Naray-Szabo G., Surjan P.R., Angyan J,G., D.
Reidel Publ., 1987
GENERAL THEORY
1) An Extended Hueckel Theory. I. Hydrocarbons, Hoffmann Roald , J. Chem.
Phys., 1963, 39, 1397-1412
2) Theory of Polyhedral Molecules. I. Physical Factorizations of the
Secular Equation, R. Hoffmann and W. N. Lipscomb, J. Chem Phys., 36,
1962, 2179.
3) Theory of Polyhedral Molecules. III. Population Analyses and
Reactivities for the Carboranes, R. Hoffmann and W. N. Lipscomb,
J. Chem. Phys., 36, 1962, 3489.
4) The Boron Hydrides; LCAO-MO and Resonance Studies, R. Hoffmann and W. N.
Lipscomb, J. Chem. Phys., 37, 1962, 2872.
5) An Extended Hueckel Theory. II. Sigma Orbitals in the Azines, R.
Hoffmann, J.Chem. Phys., 40, 1964, 2745.
6) An Extended Hueckel Theory. III. Compounds of Boron and Nitrogen, R.
Hoffmann, J. Chem. Phys., 40, 1964, 2474.
7) An Extended Hueckel Theory. IV. Carbonium Ions, R. Hoffmann, J. Chem.
Phys., 1964, 40, 2480
5) Extended Hueckel Theory. V. Cumulenes, Polyenes, Polyacetylenes and Cn,
R. Hoffmann, Tetrahedron, 1966, 22, 521
6) Extended Hueckel Theory . VI . Excited States and Photochemistry of
Diazirines and Diazomethanes, R. Hoffmann, Tetrahedron, 1966, 22, 539
7) Extended Hueckel theory and molecular Hartree-Fock SCF theory, Boer
F.P., Newton M.D., Lipscomb W.N., Proc. Natl. Acad. Sc., 1964, 52,
890-893
8) Basis of Extended Hueckel Formalism, Blyholder G., Coulson C.A.,
Theoret. Chim. Acta (Berl.), 1968, 10, 316-324
9) Why Three-Dimensional Hueckel Theory Works and Where It Breaks Down,
Allen Leland C. in Sigma Molecular Orbital Theory by Sinanoglu O. and
Wiberg K.B., 1970, 227-249
10) Some comments on the extended Hueckel method, Woolley R.G., Nouv. J.
Chim., 1981, 5, 219-225
11) Estimates for the extended Hueckel constant K, Woolley R.G., Nouv. J.
Chim., 1981, 5, 227-232
12) Use of semi-empirical molecular orbital theory for study of electronic
structures of transition metal complexes, Fenske Richard F., Pure &
Appl. Chem. , 1988, 60, 1153-1162
13) Some comments on approximate LCAO molecular orbital theory in
organometallic chemistry: Getting more by doing less?,Bursten Bruce E.,
Pure & Appl. Chem. , 1991, 63, 839-844
WOLFSBERG-HELMHOLZ FORMULA, CONSTANT K
1) The Electronic Structure of MnO4-, CrO4-, and ClO4-, Wolfsberg M. and
Helmholz L. J. Chem. Phys., 1952, 20, 837-843
2) Counterintuitive Orbital Mixing in Semiempirical and Ab Initio
Molecular orbital Calculation, Ammeter J.H., Buergi H.-B., Thibeault
J.C., Hoffmann R., J. Am. Chem. Soc., 1978, 100, 3686-3692
3) Counterintuitive Orbital Mixing, Whangbo Myung-Hwan and Hoffmann Roald,
J. Chem. Phys., 1978, 68, 5498-5500
4) About Counterintuitive Orbital Mixing and Bond Population, Jorge F.E.,
Gianbiagi M., de Giambiagi M.S., Theoret. Chim. Acta (Berl.), 1983,
63, 529-539
MULLIKEN POPULATION ANALYSIS
1) Electron Population Analysis on LCAO-MO Molecular Wave Functions. I,
Mulliken R.S. J. Chem. Phys., 1955, 23,1833
2) Electron Population Analysis on LCAO-MO Molecular Wave Functions. II.
Overlap Populations, Bond Orders, and Covalent Bond Energies, Mulliken
R.S. J. Chem. Phys., 1955, 23,1841
3) Electron Population Analysis on LCAO-MO Molecular Wave Functions. III
Effects of Hybridization on Overlap and Gross AO Populations, Mulliken
R.S. J. Chem. Phys., 1955, 23,2338
4) Electron Population Analysis on LCAO-MO Molecular Wave Functions. IV.
Bondong and Antibonding in LCAO and Valence-Bond Theories, Mulliken R.S.
J. Chem. Phys., 1955, 23,2343
5) Atomic Orbital Populations and Atomic Charges from Self-consisten Field
Molecular Orbital Wavefunctions, Edgecombe K.E., Boyd R.J., J. Chem.
Soc., Faraday Trans. 2, 1987, 83, 1307-1315
6) Classical chemical concepts from ab initio SCF calculations, Baker Jon,
Theor. Chim. Acta, 1985, 68, 221-229
VALENCE STATE IONIZATION POTENTIAL
1) Electronegativities IV. Orbital electronegativities of the neutral
atoms of the periods 3A and 4A and of positive ions of period 1 and 2,
Hinze J., Jaffe H.H., J. Phys. Chem., 1963, 67, 1501-1503
2) Valence Orbital Ionization Potential from atomic spectral data, Basch
Harold , Gray Harry B., Theoret. Chim. Acta (Berl.), 1965, 3, 458-464
3) Molecular orbital theory for octahedral and tetrahedral metal
complexes, Basch Harold , Viste A., Gray Harry B., J. Chem. Phys.,
1966, 44, 10-19
4) Valence State Ionization Potentials of elements in the second
transition period, Baranovskii V.I., Nikol'skii A.B., Theor. Exp.
Chem., 1967, 3, 309-315
5) Electron Binding Energies in Free Atoms, Lotz Wolfgang, J. Opt. Soc.
Am., 1970, 60, 206-210
6) Ionization Potentials and Ionization Limits Derived from the Analyses
of Optical Spectra, Moore Charlotte E., Nat. Stand. Ref. Data Ser.,
Nat. Bur. Stand. (U.S.), 1970, 34, 1-8
7) The Valence Orbital Ionization Potential of the First Transition-Metal
Atoms and Ions, Anno T. and Sakai Y., Theoret. Chim. Acta (Berl.),
1970, 18, 208-222
8) Valence Orbital Ionization Potential of 1s2 2sm 2pn Atoms and Ions,
Anno T., Theoret. Chim. Acta (Berl.), 1970, 18, 223-234
9) The Orbital Ionization Potential of the atoms and ions of heavy
elements, Charkin O.P., Russian J. Inorg. Chem., 1974, 19, 1589-1592
10) Valence Orbital Ionization Potential for second-row transition
elements, Munita R., Letelier J.R., Theoret. Chim. Acta (Berl.), 1981,
65, 167-171
11) Extended Hueckel parameters from Density Functional Theory, Vela A.,
Gazquez J.L., J. Phys. Chem., 1988, 92, 5688-5693
12) Extended Hueckel parameters for third-row transition elements, Jostes
R., Theoret. Chim. Acta (Berl.)., 1988, 74, 229-235.
EXPONENTS FOR THE SLATER TYPE ORBITALS
1) Approximate Radial Functions for First-Row Transition-Metal Atoms and
Ions. I. Inner-Shell, 3d and 4s Atomic Orbitals, Richardson James W.;
Nieuwpoort W.C.; Powell R.R.; Edgell W.F., J. Chem. Phys., 1962, 36,
1057-1061
2) Approximate Radial Functions for First-Row Transition-Metal Atoms and
Ions. II. 4p and 4d Atomic Orbitals, Richardson James W.; Powell R.R.;
Nieuwpoort W.C., J. Chem. Phys., 1963, 38, 796-801
3) Atomic Shielding Parameters, Burns Gerald, J. Chem. Phys., 1964, 41,
1521-1522
4) Approximate Analytical Orbital Functions for Second and Third-Row
Transition Metal, Basch Harold , Gray Harry B., Theoret. Chim. Acta
(Berl.), 1966, 4, 367-376
5) Atomic screening constants for SCF functions , Clementi Enrico,
Raimondi D.L., J. Chem. Phys., 1963, 38, 2686-2689
6) Atomic screening constants for SCF functions II. Atoms with 37 to 86
electrons, Clementi Enrico, Raimondi D.L., Reinhardt, J. Chem. Phys.,
1967, 47, 1300-1307
7) Roothaan-Hartree-Fock Atomic Wavefunctions. Basis Functions and Their
Coefficients for Ground and Certain Excited States of neutral and
Ionized Atoms, Z < 54, Clementi Enrico, Roetti Carla, Atomic Data and
Nuclear Data Tables, 1974, 14, 177-478
8) Roothaan-Hartree-Fock atomic wavefunctions. Slater Basis-set Exapansion
for Z= 55-92, McLean A.D. and McLean R.S., Atomic Data and Nuclear
Data Tables, 1981, 26, 197-380
9) An X-a optimized atomic orbital basis, Bursten E.B., Jensen J.R. and
Fenske R.F., J. Chem. Phys., 1978, 68, 3320-3321
10) Analytic atomic shielding parameters, Bessis N., Bessis G., J. Chem.
Phys., 1981, 74, 3628-3630
11) Molecular Orbital Theory of Organometallic Compounds. Part VII. A
Comparison of the 3d Radial Wave Functions of the First Transition
Series, Brown Davide and Fitzpatrick Noel J., J. Chem. Soc. (A), 1966,
941-945
12) Consisten Approximante Wavefunctions for all Elements of the Periodic
Table, Fitzpatrick Noel J.; Murphy George H., Inorg. Chim. Acta.,
1984, 87, 41-46
13) Double Zeta d Radial Wave Functions for Transition Elements,
Fitzpatrick Noel J.; Murphy George H., Inorg. Chim. Acta., 1986, 111,
139-140
14) Table of Parameters for Extended Hueckel Calculations, collected by
Santiago Alvarez, Univeristat de Barcelona (Spain), 1989
EH TOTAL ENERGY AND AB-INITIO RESULTS
1) The isoelectronic principle and the accuracy of binding energies in
the Hueckel method, Goodisman J., J. Am. Chem. Soc., 1969, 91, 6552-
6554
2) Near-Minimum basis set SCF calculations on HCl as source of
transferable parameters, Boyd D.B., Theoret. Chim. Acta (Berl.), 1971,
20, 273-281
3) Some approximate energy relationships for molecules, Politzer Peter,
J. Chem. Phys., 1976, 64, 4239-4240
4) Approximate relation between orbital SCF energies and total SCF energy
in molecules, Boyd D.B., J. Chem. Phys., 1977, 67,1787-1788
5) Relation between the total energy and eigenvalue sum for neutral atoms
and molecules, March N.H., J. Chem. Phys., 1977, 67, 4618-4619
6) An approximate relation between orbital SCF energies and total SCF
energy in molecules, Ruedeberger Klaus, J. Chem. Phys., 1977, 66,
375-376
7) The relation between orbital SCF energies and total SCF energy in
molecules, Schaad L.J., Robinson B.H., Hess B.A. Jr., J. Chem. Phys.,
1977, 67, 4616-4617
8) Individual orbital contributions to SCF virial in homonuclear diatomic
molecules, Pettifor D.G., J. Chem. Phys., 1978, 69, 2930-2931
9) On the relation between orbital SCF energies and total SCF energy in
molecules, Sannigrahi A.B., De B.R., Guha Niyogi B., J. Chem. Phys.,
1978, 68,784-785
10) Energy-eigenvalue sum relationship in molecules, Sen K.D., Int. J.
Quant. Chem., 1980, 18, 907-909
11) Calculation of total molecular energies from an approximate relation
between SCF orbital, atomic electronic repulsion, and total SCF
energies, Donati E., Castro E.A., Fernandez F.M., Int. J. Quant. Chem.,
1982, 22,429-431
FRAGMENT MOLECULAR ORBITAL ANALYSIS
1) General perturbation theory for the extended Hueckel method, Imamura
Akira, Mol. Phys., 1968, 15, 225-238.
2) Molecular Orbitals from Group Orbitals. I. A perturbational molecular
orbital treatment of the electronic structures, shapes and conforma-
tions of AHmBHn systems, Whangbo M-H., Wolfe S., Can. J. Chem., 1979,
57, 729-732
3) Molecular Orbitals from Group Orbitals. II. Conformational Analysis of
systems with three heavy atoms. The XCH2CH2 system and the anomeric
effect, Whangbo M-H., Wolfe S., Can. J. Chem., 1979, 57, 729-732
4) Molecular Orbitals from Group Orbitals. 3. Quantitative Perturbational
Molecular Orbital Analysis of ab Initio SCF-MO Wave Functions, Whangbo
Myung-Hwan, Schlegel Bernhard H., Wolfe S., J. Am.Chem. Soc., 1977,
99, 1296-1304
5) Molecular Orbitals from Group Orbitals. IX. The problem of hybrid lone
pairs, Kost Daniel, Schlegel Bernhard H., Mitchell David John, Wolfe
Saul, Can. J. Chem., 1979, 57, 729-732
6) Interaction of Orbitals Through Space and Through Bonds, R. Hoffmann ,
Accts. Chem. Res., 1971, 4, 1.
7) The Chemical Consequences of Orbital Interaction Through Space and
Through Bonds, R. Hoffmann and W.-D. Stohrer, Special Lectures at
XXXIIIrd International Congress of Pure and Applied Chemistry,
Vol. 1, p. 157, Butterworths,London, 1971.
8) Theoretical Aspects of the Bonding in Some Three-Membered Rings
Containing Sulfur, R. Hoffmann, H. Fujimoto, J.R. Swenson and
C.-C. Wan, J. Am. Chem. Soc., 1973, 95, 7644
9) Towards a Detailed Orbital Theory of Substituent Effects: Charge
Transfer, Polarization and the Methyl Group L. Libit and R. Hoffmann,
J. Am. Chem. Soc., 1974, 96, 1370.
10) The Perturbation of Molecules by Static Fields, Orbital overlap and
Charge Transfer, H. Fujimoto and R. Hoffmann,, J. Phys Chem. , 1974,
78, 1874
11) A Critique of Frontier Orbital Theory, Dewar Michael J.S., J. Mol.
Struc. (Theochem), 1989, 200, 301-323
WALSH DIAGRAMS
1) The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules.
Part I. AH2 Molecules, J. Chem. Soc., 1953, 2260-2265.
2) The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules.
Part II. Non-Hydride AB2 and BAC Molecules, J. Chem. Soc., 1953, 2266-
2289.
3) Extended Hueckel theory and the shape of molecules, Allen L.C., Russel
J.D., J. Chem. Phys., 1967, 46, 1029-1037
4) Molecular Geometry and the Mulliken-Walsh Molecular Orbital Model. An
Ab Initio Study, Buenker R.L. and Peyerimhoff, Chem. Rev. 1974, 74,
124-185.
5) Structure and electronic properties of copper clusters and bulk;
comment on Mulliken-Walsh diagrams and on criticism of the extended
Hueckel procedure, Anderson Alfred B., J. Chem. Phys., 1978, 68, 1744-
1751
6) Tempered Orbital Energies in SCF MO Calculations and Their Relation to
the Ordinate in Mulliken-Walsh Correlation Diagrams and Extended
Hueckel Orbital Energies, Mehrotra Prem K. and Hoffmann R., Theoret.
Chim. Acta (Berl.), 1978, 48,301-321
7) Molecular Orbital Analysis of the Orientation-Dependent Barrier to
Direct Exchange Reactions, D. M.Proserpio, R. Hoffmann and R.D. Levine,
J. Am. Chem. Soc. 1991, 113, 3217-3225.
8) The Xe-Cl2 Conundrum: van der Waals Complex or Linear Molecule? D. M.
Proserpio, R. Hoffmann and K. C. Janda, J. Am. Chem. Soc. 1991, 113,
7184-7189.
APPLICATIONS TO ORGANIC CHEMISTRY: WOODWARD-HOFFMANN RULES
1) Stereochemistry of Electrocyclic Reactions, R. B. Woodward and R.
Hoffmann, J. Am. Chem. Soc., 1965, 87 , 395
2) Selection Rules for Concerted Cycloaddition Reactions, R. Hoffmann and
R. B. Woodward, J. Am. Chem. Soc., 1965, 87, 2046
3) Selection Rules for Sigmatropic Reactions, R. B. Woodward and R.
Hoffmann, J. Am. Chem. Soc., 1965, 87 , 2511
4) Orbital Symmetries and Endo/Exo Relationships in Concerted
Cycloaddition Reactions, R. Hoffmann and R. B. Woodward, ;J. Am. Chem.
Soc., 1965, 87 , 4388
5) Orbital Symmetries and Orientational Effects in a Sigmatropic Reaction,
R. Hoffmann and R. B. Woodward, J. Am. Chem. Soc., 1965, 87 , 4389
6) The Conservation of Orbital Symmetry, R. Hoffmann and R. B. Woodward,
Accounts of Chemical Research, 1968, 1, 17
7) The Conservation of Orbital Symmetry, R. B. Woodward and R. Hoffmann,
Angew . Chem., Int. Ed. Eng. 1969, 81, 781 Reprinted in book form by
Verlag Chemie and Academic Press and CEA (Milano)
8) Orbital Symmetry Control of Chemical Reactions, R. Hoffmann and R. B.
Woodward, Science,1970, 167, 825
APPLICATIONS TO ORGANOMETALLIC CHEMISTRY: ISOLOBAL ANALOGY
1) Transition Metal Pentacoordination, A. R. Rossi and R. Hoffmann, Inorg.
Chem., 1975, 14, 365
2) The Bonding Capabilities of Transition Metal Carbonyl Fragments, M
Elian and R.Hoffmann, Inorg. Chem., 1975, 14, 1058.
3) A Comparative Bonding Study of Conical Fragments, M. Elian. M. M.-L.
Chen, D. M. P. Mingos and R. Hoffmann, Inorg. Chem., 1976, 15, 1148
4) Seven Coordination. A Molecular Orbital Exploration of Structure,
Stereochemistry, and Reaction Dynamics, R. Hoffmann, B. F. Beier, E. L.
Muetterties and A. R. Rossi, Inorg. Chem., 1977, 16, 511.
5) Theoretical Aspects of the Coordination of Molecules to Transition
Metal Centers, R. Hoffmann T. A. Albright and D. L. Thorn, Pure Appl.
Chem., 1978, 50, 1.
6) Eight Coordination, J. K. Burdett, R. Hoffmann and R. C. Fay, Inorg.
Chem., 1978, 17, 2553.
7) Theoretical Organometallic Chemistry, R. Hoffmann, Science, 1981, 211,
995-1002
8) Building Bridges Between Inorganic and Organic Chemistry, R. Hoffmann,
Angew . Chem. Int. Ed. Engl., 1982, 21, 711-724 (Nobel Lecture)
9) Structure and Reactivity in Organometallic Chemistry. An Applied
Molecular Orbital Approach, Albright Thomas A., Tetrahedron, 1982, 38,
1339-1388
10) Molecular Orbital Calculations for an Octahedral Cobalt Carbonyl
Cluster Complex, Mingos D.M.P., J. Chem. Soc. Dalton Trans., 1974,
133-138
11) The Bonding Capabilities of Transition Metal Cluster, Lauher Joseph
W., J. Am. Chem. Soc., 1978, 100, 5305-5315
12) The Bonding Capabilities of Transition Metal Cluster. 2. Relationship
to Bulk Metals, Lauher Joseph W., J. Am. Chem. Soc., 1979, 101, 2604-2607
13) Metal-Metal Bonding in Transition-Metal Compounds, Woolley R.G.,
Inorg. Chem. , 1979, 18, 2945-2946
14) Electronic Structure and Structural Systematics in Transition Metal
Cluster Carbonyls, Woolley R.G., Nouv. J. Chim., 1981, 5, 441-446
15) Extended Hueckel Calculations and the Role of d Orbitals in Transition-
Metal Cluster Bonding, Evans D.G., Inorg. Chem. , 1986, 25, 4602-4604
16) Reply to "Extended Hueckel Calculations and the Role of d Orbitals in
Transition-Metal Cluster Bonding", Woolley R.G., Inorg. Chem. , 1988, 27,
430-432
17) The isolobal theory and organotransition metal chemistry - Some recent
advances, Hor A.T.S., Tan A.L.C., J. Coord. Chem., 1989, 20, 311-330
APPLICATIONS TO EXTENDED STRUCTURES : SOLIDS, SURFACES AND POLYMERS
1) The Close Ties Between Organometallic Chemistry, Surface Science and
The Solid State, R. Hoffmann, Pure Appl. Chem., 1986, 58, 481-494
2) A Theoretical and Chemical View of Surface Chemistry: Chemisorption and
Reactions of Acetylene, J. Silvestre and R. Hoffmann, J. Vac. Sci.
Technol. A., 1986, 4(3), 1336-1342
3) Moving from Discrete Molecules to Extended Structures: A Chemical and
Theoretical Approach to the Solid State, R. Hoffmann and C. Zheng, in
"Quantum Chemistry: The Challenge of Transition Metals and Coordination
Chemistry", ed. A. Veillard, D. Reidel Publishing Co ., 1986, 425-443
4) How Chemistry and Physics Meet in the Solid State, R. Hoffmann, Angew.
Chem. Int. Ed. Engl., 1987, 26, 846-878
5) A chemical and theoretical way to look at bonding on surfaces, Hoffmann
Roald, Rev. Mod. Physics, 1988, 60, 601-628
6) Solids and Surfaces: A Chemist's View of Bonding in Extended
Structures, R. Hoffmann, VCH, New York, 1988.
7) A Simple Way to Understand the Electronic Structures of the Tl-Ba-Ca-
Cu-O High Tc Superconductors, Y.-T. Wong A.-W.E. Chan and R. Hoffmann,
Int. J. Mod. Phys. B, 1990, Vol. 4, No. 4, 677-699
8) A Chemical Approach to the Orbitals of Organic Polymers, R.Hoffmann, C.
Janiak and C. Kollmar, Macromolecules, 1991, 24, 3725-3746
METHODS DERIVED FROM THE ORIGINAL EHMO
1) Description of diatomic molecules using one electron configuration
energies with two-body interactions, Anderson Alfred B. and Hoffmann
Roald, J. Chem. Phys., 1974, 60, 4271-4273
2) Derivation of the extended Hueckel method with correlations: One
electron molecular orbital theory for energy level and structure
determinations., Anderson Alfred B., J. Chem. Phys., 1975, 62, 1187-1188
3) Electrostatic Corrections to Extended Hueckel Theory, Carbo R., Fornos
J.M., Hernandez J.A., Sanz F., Int. J. Quant. Chem., 1977, 11, 271-276
4) Self-consistent extended Hueckel theory. I, Kalman B.L., J. Chem. Phys.,
1973, 59, 5184
5) Self-consistent extended Hueckel theory. II, Kalman B.L., J. Chem. Phys.,
1974, 60, 974
6) Self-consistent methods in Hueckel and extended Hueckel theories,
Mukhopadhyay A.K., Mukherjee N.G., Int. J. Quant. Chem., 1981, 19,
515-519
7) Self-consistent methods in Hueckel and extended Hueckel theories. Part
V., Mukherjee N.G., Baral A.K., Z. Phys. Chemie, Leipzig, 1987, 6, 1251-
1253
8) Relativistically parametrized extended huckel calculations. IX. An
iterative version with applications to some xenon, thorium and uranium
compounds, Larsson Sven, Pyykko Pekka, Chemical Physics, 1986, 101, 355-
369
9) Paired Interacting orbitals: A Way of Looking at Chemical Interactions,
Fujimoto Hiroshi, Acc. Chem. Res., 1987, 20, 448-453.
10) Theoretical study on the structure of methyltitanim complexes:
analysis by Paired Interacting Orbitals (PIO), Shiga Akinobu, Kojima
Junpei, Sasaki Toshio, Kikuzono Yasuo, J. Organomet. Chem., 1988, 345,
275-285
11) A theoretical study of the insertion of olefins into Ti-methyl bonds
by Paired Interacting Orbitals, Shiga Akinobu, Kawamura Hiroshi, Ebara
Takeshi, Sasaki Toshio, Kikuzono Yasuo, J. Organomet. Chem., 1989, 366,
95-104
12) Molecular Geometries by the Extended Hueckel Molecular Orbital Method,
Calzaferri Gion, Forss L., Kamber I., J. Phys. Chem., 1989, 93, 5366-5371
13) Geometry optimization within a modified extended Hueckel formalism:
modification to the ASED program, Kupper K.J., Counts R.W. and Gajewski
J.J., Computers Chem., 1991, 15, 157-160
14) Calculation and visualization of a reactivity index for organometallics
based on the exended Hueckel model. Weber J., Fluekinger P., Stussi D.
and Morgantini P.-Y. J. Mol. Struc. (Theochem), 1991, 227, 175-185
SOFTWARE
ICON, Howell J., Rossi A., Wallace, D., Haraki K. and Hoffmann R., QCPE,
1977, 5, No. 344
CACAO, in MO Theory Made Visible, Mealli C. and Proserpio D.M., J. Chem.
Ed., 1990, 67, 399
... NOT ONLY THEORY
Under the Surface of the Chemical Article, R. Hoffmann Angew. Chem. Int.
Ed., 1988, 27, 1593
Representation in Chemistry R. Hoffmann and P. Laszlo Angew. Chem. Int.
Ed., 1991, 30, 1-16
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I just read your posting to the CCL. I worked with Dr. Anderson using
ASED studying reactions over Pt, Mo, Cr, and other metals. As far as
I know there are no review articles about using ASED or Extended Huckle on
transition metals. Dr. Hoffmann does not seem to be doing a great deal
of work using Extended Huckel on transition metals. Dr. Anderson's work
is primarily with transition metals.
If you need more information you can contact
Dr. Anderson at
Case Western Reserve University
202 Morely Building
10900 Euclid Avenue
Cleveland, Ohio 44106
USA
He does not use EMail; but, if you like, I can relay any EMail messages
to him.
If you send me some more detailed information perhaps I can lead you to
some useful journal articles.
Paul Shiller
DELPHI Packard Electric Systems
MS 93G
PO Box 431
Warren, Ohio 44486
USA
Phone: 216-373-3827
EMail: xzvffz@ped.gmeds.com
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that's it
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