Fragment Molecular Orbitals: Organometallic Chemistry
Ashoka Gnanadoss Samuelson
Ombudsperson for Students at Indian Institute of Science (IISc), Retired Dean, Faculty of Science, IISc.
Molecular Orbitals of Small Organometallic Fragments
A library of small molecular fragments can be easily visualized by splitting organometallic molecules into two fragments: firstly, the organic fragment that is bound to the metal and secondly, the fragment that is present in the organometallic molecule after removing the organic fragment interacting with the metal. The frontier molecular orbitals on these two fragments can be computed allowing one to see how these fragments are put together from the electronic structure point of view.
A website listing small fragments and their molecular orbitals is now available at the website https://ipc.iisc.ac.in/~ags/ip312/comfort.html. The special feature of this website is the availability of molecular orbitals which can be visualized in 3D. One can visualize the molecular geometry of these fragments and their symmetry aspects. In many instances the vibrational modes of these molecules have been computed and these can be visualized.
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This website is an essential part of the book on “A PICTORIAL INTRODUCTION TO FRONTIER ORBITALS OF ORGANOMETALLIC FRAGMENTS” by Prof. Allan Pinhas and myself. The objective behind writing this book is to pass on a better understanding of molecular bonding to the reader through matching frontier molecular orbitals.. The beauty of frontier molecular orbitals has captivated the authors throughout their careers and it is their joy to enable others have a resource to appreciate bonding in molecules. Although there is a great deal of mathematics involved in the calculations of molecular orbitals, it was decided that to make this book more general for all users, none of the mathematics would be shown or discussed. Instead, as popularized by Professor Roald Hoffmann, symmetry and perturbation theory-based arguments will be used to show how two fragments can come together to form a new molecule.
To receive a preprint of the draft version of the book, you could send an email to [email protected] with COMFORT as the Subject.
Professor of Chemistry at Indian Institute of Technology Jodhpur
1 年Thank you, it's nostalgic. I am grateful for your teaching and guiding.??
Senior Research Fellow at Boston Children's Hospital & Harvard Medical School l Marie Sk?odowska-Curie Postdoctoral Fellow l MRSC l Medicinal Chemist l DEL l Drug Discovery l Supramolecular Chemistry I Mini MBA
1 年This is amazing, learning Organometallic Chemistry from you was one of the best things.