New Directions in the Modeling of Organometallic Reactions

Produkt bewerten

Agustí Lledós

▪Gregori Ujaque

Verlag:

Springer

Unsere-Artikel-Nr.: P35594180

EAN: 9783030569952

Erhältlich:

Nicht auf Lager

Zustellung: Mo, 31.08.2026

Versand: Kostenlos

-12.9 %

CHF 356.–

CHF 310.–

Beschreibung

This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists' methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Given the broad interest and extensiveapplication that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.