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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Can P-H sigma-bond complexes be prepared? A computational study by DFT and AIM methods.

Richard P L Burchell¹, Peter Sirsch, Natascha L N Clark

¹Department of Chemistry, University of New Brunswick, PO Box 4400, Fredericton, NB, Canada E3B 5A3.

Dalton Transactions (Cambridge, England : 2003)

|May 8, 2010

Summary

This study explores novel sigma-bond complexes using DFT calculations. The findings reveal consistent manganese-hydrogen-phosphorus geometries and bonding characteristics across various substituents.

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Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

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Published on: September 7, 2019

Area of Science:

Organometallic Chemistry
Computational Chemistry
Chemical Bonding

Background:

Organophosphine ligands are crucial in organometallic chemistry.
Understanding the electronic structure of metal-ligand bonds informs catalyst design.
Density Functional Theory (DFT) provides insights into bonding.

Purpose of the Study:

To investigate the electronic structure and bonding in a series of [CpMn(CO)2(eta(2)-HPR1R2).BCl3] complexes.
To characterize the nature of the Mn-P and Mn-H bonds.
To compare the bonding stage with related silane complexes.

Main Methods:

Density Functional Theory (DFT) calculations.
Topological analysis of electron density.
Analysis of Mn-H-P geometries.

Main Results:

Twenty-one complexes with consistent Mn-H-P geometries were studied.
Topological analysis confirmed genuine sigma-bond character.
Strong Mn-P and Mn-H bonds were observed, with weak P-H interactions.
Complexes represent a later stage in oxidative addition than silanes.

Conclusions:

The studied complexes are characterized by robust sigma-bonds.
Geometric and electronic similarities persist despite substituent variations.
The findings contribute to understanding oxidative addition mechanisms.