Interaction between iron(0) and formaldehyde, thioformaldehyde, and acetone: ab initio calculations on the model compounds Fe(CO)2(PH3)2(.eta.2-CH2O), Fe(CO)2(PH3)2(.eta.2-CH2S), Fe(PH3)4(.eta.2-CH2O), and Fe(PH3)4(.eta.2-CMe2O)

M. Rosi; A. Sgamellotti; F. Tarantelli; C. Floriani

doi:10.1021/ic00274a016

Interaction between iron(0) and formaldehyde, thioformaldehyde, and acetone: ab initio calculations on the model compounds Fe(CO)2(PH3)2(.eta.2-CH2O), Fe(CO)2(PH3)2(.eta.2-CH2S), Fe(PH3)4(.eta.2-CH2O), and Fe(PH3)4(.eta.2-CMe2O)

Inorganic Chemistry ◽

10.1021/ic00274a016 ◽

1988 ◽

Vol 27 (1) ◽

pp. 69-73 ◽

Cited By ~ 7

Author(s):

M. Rosi ◽

A. Sgamellotti ◽

F. Tarantelli ◽

C. Floriani

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Model Compounds

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ChemInform Abstract: Interaction Between Iron(0) and Formaldehyde, Thioformaldehyde, and Acetone: “Ab initio” Calculations on the Model Compounds Fe(CO)2(PH3)2(η2-CH2O), Fe(CO)2(PH3)2(η2-CH2S), Fe(PH3)4(η2-CH2O), and Fe(PH3)4(η2-CMe2O)

ChemInform ◽

10.1002/chin.198817273 ◽

1988 ◽

Vol 19 (17) ◽

Author(s):

M. ROSI ◽

A. SGAMELLOTTI ◽

F. TARANTELLI ◽

C. FLORIANI

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Model Compounds

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Theoretical Study of Dinitrogen Activation in Dinuclear V(II) and V(III) Hexacoordinated Complexes: Ab Initio Calculations on Various Model Compounds

Inorganic Chemistry ◽

10.1021/ic00117a007 ◽

1995 ◽

Vol 34 (13) ◽

pp. 3410-3417 ◽

Cited By ~ 6

Author(s):

Nazzareno Re ◽

Marzio Rosi ◽

Antonio Sgamellotti ◽

Carlo Floriani

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Model Compounds

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ChemInform Abstract: Theoretical Study on the Coordination of Dinitrogen and Related Molecules to Nickel(0): “ab initio” Calculations on the Model Compounds (Ni(PH3)2(N2)), (Ni(PH3)2(N2CH2)), and (Ni(PH3)2(N2H2)).

ChemInform ◽

10.1002/chin.198915001 ◽

1989 ◽

Vol 20 (15) ◽

Author(s):

M. ROSI ◽

A. SGAMELLOTTI ◽

F. TARANTELLI ◽

C. FLORIANI ◽

L. S. CEDERBAUM

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Model Compounds

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ChemInform Abstract: Iron-Formaldehyde Interaction: “ab initio” Calculations on the Model Compounds (Fe(CO)4-n(PH3)n(η2-CH2O)) (n = 0, 2, or 4).

ChemInform ◽

10.1002/chin.198819056 ◽

1988 ◽

Vol 19 (19) ◽

Author(s):

M. ROSI ◽

A. SGAMELLOTTI ◽

F. TARANTELLI ◽

C. FLORIANI ◽

M. F. GUEST

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Model Compounds

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Isotope Effects in FTIR Difference Spectra of the Photosynthetic Oxygen-Evolving Catalytic Site Determined by ab Initio Calculations on Model Compounds

The Journal of Physical Chemistry B ◽

10.1021/jp0120357 ◽

2001 ◽

Vol 105 (51) ◽

pp. 12894-12901 ◽

Cited By ~ 12

Author(s):

Gad Fischer ◽

Tom Wydrzynski

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Isotope Effects ◽

Catalytic Site ◽

Model Compounds ◽

Difference Spectra ◽

Photosynthetic Oxygen ◽

Oxygen Evolving

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ChemInform Abstract: Interaction Between Iron(0) and Heterocumulenes: “Ab initio” Calculations on the Model Compounds Fe(CO)2(PH3)2(η2-OCX) and Fe(CO)2(PH3)2(η2-SCX), with X: O, S, NH, CH2.

ChemInform ◽

10.1002/chin.198810065 ◽

1988 ◽

Vol 19 (10) ◽

Author(s):

M. ROSI ◽

A. SGAMELLOTTI ◽

F. TARANTELLI ◽

C. FLORIANI

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Model Compounds

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SEMIEMPIRICAL CONFORMATIONAL ANALYSIS OF (R,R) - TARTARIC ACID, ITS DIMETHYL DIESTER, DIAMIDE AND N, N, N', N'-TETRAMETHYL DIAMIDE. AB-INITIO CALCULATIONS OF SOME MODEL COMPOUNDS

Computational Methods in Science and Technology ◽

10.12921/cmst.1996.02.01.51-63 ◽

1996 ◽

Vol 2 (1) ◽

pp. 51-63 ◽

Cited By ~ 5

Author(s):

Marcin Hoffmann ◽

Jacek Rychlewski ◽

Urszula Rychlewska

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Tartaric Acid ◽

Model Compounds

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A theoretical study on the co-ordination of dinitrogen and related molecules to nickel(0): ‘ab initio’ calculations on the model compounds [Ni(PH3)2(N2)], [Ni(PH3)2(N2CH2)], and [Ni(PH3)2(N2H2)]

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9890000033 ◽

1989 ◽

pp. 33-38 ◽

Cited By ~ 6

Author(s):

Marzio Rosi ◽

Antonio Sgamellotti ◽

Francesco Tarantelli ◽

Carlo Floriani ◽

Lorenz S. Cederbaum

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Model Compounds

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The thermal stability of S-nitrosothiols: experimental studies and ab initio calculations on model compounds

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a604148e ◽

1997 ◽

pp. 351 ◽

Cited By ~ 24

Author(s):

Nicola Bainbrigge ◽

Anthony R. Butler ◽

Carl Görbitz

Keyword(s):

Thermal Stability ◽

Ab Initio Calculations ◽

Ab Initio ◽

Experimental Studies ◽

Model Compounds ◽

Thermal Stability Of

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Application of a Classical Force Field for Polyvinylchloride Derived from Ab initio Calculations.

MRS Proceedings ◽

10.1557/proc-215-219 ◽

1990 ◽

Vol 215 ◽

Cited By ~ 2

Author(s):

Peter J. Ludovice ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Stochastic Dynamics ◽

Atomic Level ◽

Model Compounds ◽

Dynamics Simulations ◽

Energy Surfaces

AbstractAb initio calculations were used to characterize the inter- and intramolecular energy surfaces for polyvinylchloride (PVC) model compounds and a classical force field was fit to these energy surfaces. This new force field will be used in molecular mechanics and stochastic dynamics simulations to analyze the atomic level morphology of PVC.

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