Titre : |
Computational organometallic chemistry |
Type de document : |
texte imprimé |
Auteurs : |
Thomas R. Cundari (1964-...), Editeur scientifique |
Editeur : |
New York : Marcel Dekker |
Année de publication : |
cop. 2001 |
Importance : |
1 vol. (XII-428 p.) |
Format : |
24 cm |
ISBN/ISSN/EAN : |
0-8247-0478-9 |
Note générale : |
Éditeur : CRC Press; 1er édition (16 mars 2001)
Langue : : Anglais
Relié : 448 pages
ISBN-10 : 0824704789
ISBN-13 : 978-0824704780
Poids de l'article : 680 g
Dimensions : 16.1 x 2.51 x 23.62 cm
|
Langues : |
Anglais (eng) |
Mots-clés : |
metal compounds nondynamic correlation HIV integrase cyclometallation rhodium molecular mechanics titanium oxidative addition |
Index. décimale : |
547 Chimie Organique |
Résumé : |
This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
Biographie de l'auteur
Cundari, Thomas R. |
Note de contenu : |
Recipe for an organometallic force field / Per-Ola Norrby
Computational approaches to the quantification of steric effects / David P. White
The accuracy of quantum chemical methods for the calculation of transition metal compounds / Michael Diedenhofen, Thomas Wagener, and Gernot Frenking
Nondynamic correlation effects in transition metal coordination compounds / Kristine Pierloot
Quantitative consideration of steric effects through hybrid quantum mechanics/molecular mechanics methods / Feliu Maseras
HIV integrase inhibitor interactions with active-site metal ions : fact or fiction? / Abby L. Parrill ... [et al.]
Cyclometallation of a computationally designed diene : synthesis of (--)-androst-4-ene-3, 16-dione / Douglass F. Taber ... [et al.]
Rhodium-mediated intramolecular C-H insertion : probing the geometry of the transition state / Douglass F. Taber ... [et al.]
Molecular mechanics modeling of organometallic catalysts / David P. White and Warthen Douglass
Titanium chemistry / Mark S. Gordon ... [et al.]
Spin-forbidden reactions in transition metal chemistry / Jeremy Noel Harvey
Oxidative addition of dihydrogen to M(PH3)2Cl, M=Rh and Ir : a computational study using DFT and MO methods / Margaret Czerw, Takeyce K. Whittingham, and Karsten Krogh-Jespersen
The electronic structure of organoactinide complexes via relativistic density functional theory : applications to the actinocene complexes An([Greek letter eta]8-C8H8)2 (An = Th-Am) / Jun Li and Bruce E. Bursten
Pi bonding in Group 13-Group 15 analogs of ethene / Ashalla McGee ... [et al.]
Main group half-sandwich and full-sandwich metallocenes / Ohyun Kwon and Michael L. McKee |
Computational organometallic chemistry [texte imprimé] / Thomas R. Cundari (1964-...), Editeur scientifique . - New York : Marcel Dekker, cop. 2001 . - 1 vol. (XII-428 p.) ; 24 cm. ISBN : 0-8247-0478-9 Éditeur : CRC Press; 1er édition (16 mars 2001)
Langue : : Anglais
Relié : 448 pages
ISBN-10 : 0824704789
ISBN-13 : 978-0824704780
Poids de l'article : 680 g
Dimensions : 16.1 x 2.51 x 23.62 cm
Langues : Anglais ( eng)
Mots-clés : |
metal compounds nondynamic correlation HIV integrase cyclometallation rhodium molecular mechanics titanium oxidative addition |
Index. décimale : |
547 Chimie Organique |
Résumé : |
This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
Biographie de l'auteur
Cundari, Thomas R. |
Note de contenu : |
Recipe for an organometallic force field / Per-Ola Norrby
Computational approaches to the quantification of steric effects / David P. White
The accuracy of quantum chemical methods for the calculation of transition metal compounds / Michael Diedenhofen, Thomas Wagener, and Gernot Frenking
Nondynamic correlation effects in transition metal coordination compounds / Kristine Pierloot
Quantitative consideration of steric effects through hybrid quantum mechanics/molecular mechanics methods / Feliu Maseras
HIV integrase inhibitor interactions with active-site metal ions : fact or fiction? / Abby L. Parrill ... [et al.]
Cyclometallation of a computationally designed diene : synthesis of (--)-androst-4-ene-3, 16-dione / Douglass F. Taber ... [et al.]
Rhodium-mediated intramolecular C-H insertion : probing the geometry of the transition state / Douglass F. Taber ... [et al.]
Molecular mechanics modeling of organometallic catalysts / David P. White and Warthen Douglass
Titanium chemistry / Mark S. Gordon ... [et al.]
Spin-forbidden reactions in transition metal chemistry / Jeremy Noel Harvey
Oxidative addition of dihydrogen to M(PH3)2Cl, M=Rh and Ir : a computational study using DFT and MO methods / Margaret Czerw, Takeyce K. Whittingham, and Karsten Krogh-Jespersen
The electronic structure of organoactinide complexes via relativistic density functional theory : applications to the actinocene complexes An([Greek letter eta]8-C8H8)2 (An = Th-Am) / Jun Li and Bruce E. Bursten
Pi bonding in Group 13-Group 15 analogs of ethene / Ashalla McGee ... [et al.]
Main group half-sandwich and full-sandwich metallocenes / Ohyun Kwon and Michael L. McKee |
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