Publicacions

 2003, 2002, 2001, 2000, 1999, 1998, 1997, 1996, 1995, 1994, 1993, 1992, 1990, 1989

2003
On the Importance of Electronic and Steric Effects in the Migratory CO Insertion Step of Rhodium-Diphosphine Catalyzed Methanol Carbonylation
Daura-Oller, E.; Poblet, J.M; Bo, C.
Journal of the Chemical Society-Dalton Transactions 2003, 92-98
Computational Insight into the Reaction Intermediates in the Glycosylation Reaction Assisted by Donor Heteroatoms
Bravo, F.; Viso, A.; Alcázar, E.; Molas, P.; Bo, C.; Castillón, S.
Journal of Organic Chemistry 2003, in press

2002
Bonding within Endohedral Fullerenes Sc3N@C78 and Sc3N@C80 as Determined by DFT Calculations and Re-examination of the Crystal Structure of {Sc3N@C78}{Co(OEP)}1.5(C6H6)0.3(CHCl3)
Campanera, J.M., Bo, C.; Olmstead, M.M., Balch, A.L. and Poblet J.M.
Journal of Physical Chemistry A 2002, 106, 12356-12364

A DFT Study of the Electronic Spectrum of [CoIIW12O40]6-
Maestre, J.M.; Bo, C.; Poblet, J.M.; Daul C.
Inorganic Chemistry 2002, 41, 1883-1888
Electronic Properties of Polyoxometalates: Electron and Proton Affinity of Mixed-Addenda Keggin and Wells-Dawson Anions
López, X.; Bo, C.; Poblet, J.M
Journal of the American Chemical Society 2002, 124, 12574-12582.

Rhodium diphosphine hydroformylation
Carbó, J.J.; Maseras, F.; Bo, C.
in "Computational modeling of homogeneous catalysis", edited by Feliu Maseras and Agustí Lledós
Kluwer Academic Publishers, Dordrecht, 2002.
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2001
Electronic Properties of Polyoxometalates: A DFT study of alpha/beta -[XM12O40]n- Relative Stability (M=W, Mo and X=main group elements)
X. López, J.M. Maestre, C. Bo, J.M. Poblet

J. Am. Chem. Soc., 123, 9571-9576 (2001)

Unraveling the origin of regioselectivity in Rhodium diphosphine hydroformylation: A DFT QM/MM study
J.J. Carbó, F. Maseras, C. Bo,  P.W.N.M van Leeuwen
J. Am. Chem. Soc., 123, 7630-7637 (2001)

Electronic and Magnetic Properties of alpha-Keggin anions: A DFT study of [XM12O40]n-,(M=W, MO; X=Al(III), Si(IV), P(V), Fe(III), Co(II), Co(III) and [SiM11VO40]m- (M=Mo and W)
J.M. Maestre, X. López, C. Bo,J.M. Poblet,N. Casañ-Pastor

J. Am. Chem. Soc., 123, 3749-3758 (2001)

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2000 

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT study on the Reaction Mechanism
J.J. Carbó, C. Bo, J.M. Poblet, J.M.  Moretó
Organometallics, 19, 3516-3526 (2000)

A Facile Synthesis of Alkynyl- and Vinylidene-Niobocene Complexes. Unexpected µ1-Vinylydene-µ2-Alkyne Isomerization
C. García-Yebra, C. López-Mardomingo, M. Fajardo, A. Antiñolo, A. Otero, A. Rodriguez, A. Vallat, D. Lucas, Y. Mugnier, J.J. Carbó, A. LLedós, C. Bo
Organometallics, 19, 1749-1765 (2000)
How the electronic and steric properties of the ligand can determine the stability of the asymmetric dinuclear carbonyl-phosphite Rh(0) complex (CO)2(P(O-o-tBuPh)3)Rh-Rh(P(O-o-tBuPh)3)(CO)3
E. Fernández, C. Bo, J.M. Poblet
Inorganic Chemistry Communications, 3, 19-23 (2000)
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1999

Inductive effects in pentacoordinated silicon compounds containing Si-N dative bonds. A theoretical Study
J.M.Anglada, C.Bo, J.M.Bofill, J.M.Poblet, R.Crehuet
Organometallics 18, 5584-5593 (1999)
Synthesis of Rh(I) and Ir(I) metal complexes with the first two chiral dithiolate ligands derived form carbohydrates
O.Pàmies, G. Net, A. Ruiz, C. Bo, J.M. Poblet, C. Claver
J. Organomet. Chem. 586, 125-137 (1999)
The Structure and Growth Mechanism of Small Titanium Carbide Clusters: A Competition between C2 and C4 Carbon Chains
J. Muñoz, M.-M. Rohmer, M. Bénard, C. Bo, J.M. Poblet
J. Phys. Chem. A 103, 4762-4768 (1999)
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1998

Electronic Effect on Rhodium Diphosphine Catalyzed Hydroformylation: The Bite Angle Effect Reconsidered
L.A. van der Veen, M.D.K. Boele, F.R. Bregman, P.C.J. Kamer, P.W.N.M. van Leeuwen, K. Goubitz, J. Fraanje, H. Schenk, C. Bo

J. Am. Chem. Soc. 120, 11616-11626 (1998)
Electronic Structure of the Highly Reduced Polyoxoanion [PMo12O40 (VO)2]5- : A DFT Study
J.M. Maestre,  J.M. Poblet, C. Bo, N. Casañ-Pastor, P.Gomez-Romero
Inorg. Chem. 37, 3444-3446 (1998)
Ab initio study of the Relative Basicity of the External Oxygens Sites in M2W4O194- (M=Nb and V)
J.M. Maestre, J.P. Sarasa, C. Bo, J.M. Poblet
Inorg. Chem. 37, 3071-3077 (1998)
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1997 

DFT Description of Binary Metal Met-Cars TixZryC12 (x+y=8) and of Some Conformers of the M6C12, M7C12, and M8C13  Clusters (M=Ti, Zr)
J.Muñoz, C. Pujol, C. Bo, J.M. Poblet, M.-M. Rohmer, M. Bénard
J. Phys. Chem. 101, 8345-8350 (1997)

1996 

Ab initio SCF and DFT models of met-car adducts: Ti8C12(L)n (L=Cl, NH3, CO, C6H6; n=4,8)
J.M. Poblet , C. Bo, M.-M. Rohmer, M. Bénard
Chem. Phys. Lett., 260, 577-581 (1996)
Protonation of the Co-Rh bond in CoRh(m-CO)(CO)2(m-dppm)2
C. Bo, J.M. Poblet , M. Costas, J.P. Sarasa
J.Mol.Struct.(Theochem), 371, 37-43(1996)
Electronic Structure of Rh2(µ-CO)(CO)2(H2PCH2PH2)2. An Example of a Non-A-Frame Structure
C.Bo, M. Costas, J.M. Poblet, M.-M. Rohmer, M. Bénard
Inorg. Chem., 35, 3298-3306(1996)
Relative Stability of the 3A2, 1A2 and 1A1 States of Phenylnitrene: A Difference-Dedicated Configuration Interaction Calculation
O. Castell, V.M. García, C. Bo, R. Caballol
J. Comput. Chem. 17, 42-48(1996)
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1995
Diversity in the Electronic Structures of Metallocarbohedrenes: Ab Initio Study of M8C12 (M=Ti, V, Zr, Nb) and Ti4M'4C12 (M'=V, Zr)
M. Bénard, M.-M. Rohmer, J.M. Poblet, C. Bo
J.Phys.Chem. 99, 16913-16924(1995)
Multiple Metal Additions to C60. An ab initio Study of [M(PH3)2]nC60, (M=Pt and Pd; n=1,2 and 6)
C. Bo, M. Costas, J.M. Poblet J.Phys.Chem. 99, 5914-5921(1995)
Presented at the First Electronic Computational Chemistry Conference.
Press here to see it.
Ab initio SCF and CI investigations on Titanium- carbon Clusters: Metall-carbohedrenes Ti8C12 and Cfc Crystallites Ti14C13
M.-M. Rohmer, M. Bénard, C. Bo, J.M. Poblet
J. Am. Chem. Soc., 117, 508-517 (1995)
1994
Chemisorption of aluminium and chlorine on the Si(111) surface. An ab initio study of the nature of the interaction.
C. Bo, J.M. Maestre, J.M. Poblet, J.M. Ricart
Chem. Phys., 181, 63-71 (1994)
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1993
Topological analysis of charge density in ionic solids
C. Sousa, F. Illas, C. Bo, J.M. Poblet
Chem. Phys. Lett., 215, 97-102 (1993)
Ti8C12: A polytopal Molecule with 36 Ti-C bonds.
M.-M. Rohmer, M. Bénard, C. Bo, J.M. Poblet
J.Chem.Soc., Chem. Commun., 1182-1185 (1993)
New Dithiolate-bridged Rhodium Complexes
A.M.Masdeu, A.Ruiz, S.Castillon, C.Claver, P.B.Hitchcock, P.A.Chaloner, C.Bo, J.M.Poblet, J.P.Sarasa
J.Chem.Soc. Dalton Trans, 2689-2696 (1993)
The Laplacian of Charge Density for Binuclear Complexes: Terminal vs Bridging Carbonyls
C.Bo, J.P.Sarasa, J.M.Poblet
J. Phys. Chem. 97, 6362-6366 (1993)
1992
The Laplacian of Charge Density for Binuclear Complexes: A SCF Study of V2(µ-n2S2)2(S2CH)4.
M.Costas, C.Bo, J.M.Poblet
Chem. Phys. Lett., 200, 8-14 (1992)
Relative Basicities of the Oxygen Sites in [V10O28]6-
Y.Kempf, M.-M.Rohmer, J.M.Poblet, C.Bo, M.Bénard
J.Am.Chem.Soc.,114, 1136-1146 (1992)
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1990
Laplacian of the Charge Density for Binuclear Complexes: the Metal-Metal bond in the Rh24+ unit.
C.Bo, J.M.Poblet, M.Bénard
Chem. Phys. Lett. 169, 89-96 (1990)
Influence of different ligands in homogeneous hydrogenation of olefins using Iridium complexes with thioeter ligands.
J.Solé, C.Bo, C.Claver, A.Ruiz
J. Molecular Catalysis, 61, 163-171 (1990)
1989
CO2 interaction with HCr(CO)5-: A theoretical study of the thermodinamical aspects.
C.Bo, A.Dedieu
Inorg. Chem. 28, 304-309 (1989)
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