Noncovalent Forces

ISBN-13: 9783319141626 / Angielski / Twarda / 2015 / 532 str.

Steve Scheiner

Opis

Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization. This volume describes the current state of the art in terms of what we now know, and the current questions requiring answers in the future. Topics range from very strong (ionic) to very weak (CH--pi) interactions. In the intermediate regime, forces to be considered are H-bonds, particularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure.

Spis treści

1. Introduction to the Volume, Steve Scheiner.- Part 1. Hydrogen Bonds.- 2. Hydrogen bonds involving sulfur: New insights from ab initio calculations and gas phase laser spectroscopy, Himansu S. Biswal.- 3. CH∙∙∙π interaction in organic molecules, Osamu Takahashi.- 4. CH∙∙O H-bond as a determining factor in molecular structure, Steve Scheiner.- 5. Hydrogen bonds involving radical species, Qingzhong Li and Hai-Bei Li.- 6. Agostic and hydrogen-bonding X-H∙∙∙M interactions involving a d8 metal center: Recent advances towards their understanding, Jiří Kozelka.- 7. What is common for dihydrogen bond and H∙∙∙σ interaction – theoretical analysis and experimental evidences, Sławomir J. Grabowski.- Part 2. Other Bridging Atoms.- 8. The Pnicogen Bond in Review:  Structures, Binding Energies, Bonding Properties, and Spin-Spin Coupling Constants of Complexes Stabilized by Pnicogen Bonds, Janet E. Del Bene, Ibon Alkorta and Jose Elguero.- 9. Chalcogen bonds in protein architecture, Michio Iwaoka.- 10. A Unified View of Halogen Bonding, Hydrogen Bonding and Other σ-Hole Interactions, Peter Politzer and Jane Murray.- 11. The X-C∙∙∙Y carbon bond, Devendra Mani  and E. Arunan.- 12. Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane, Sean A. C. McDowell and Jerelle A. Joseph.- 13. Understanding Lone pair-π Interactions from Electrostatic Viewpoint , Shridhar R. Gadre and Anmol Kumar.- Part 3. Aromatic Systems.- 14. Unraveling the Origin of Substituents Effects in π-Stacking Interactions, Steven E. Wheeler.- 15. Noncovalent interactions of organic ions with polar molecules in the gas phase, M. S. El-Shall, Isaac K. Attah, Sean P. Platt.- 16. Anion-π interactions in supramolecular chemistry and catalysis, Antonio Bauzá, Pere M. Deyà and Antonio Frontera.- 17. A Survey of DNA–Protein π–interactions: A Comparison of Natural Occurrences and Structures and Computationally Predicted Structures and Strengths, Katie A. Wilson and Stacey D. Wetmore.

O autorze

Currently, Prof. of Computational Chemistry, Utah State University, USA
Education
B.S. (Chemistry) City College of New York
May, 1972
A.M. (Chemistry) Harvard University
May, 1974
Ph.D. (Chemical Physics) Harvard University

Blurb

Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization. This volume describes the current state of the art in terms of what we now know, and the current questions requiring answers in the future. Topics range from very strong (ionic) to very weak (CH--π) interactions. In the intermediate regime, forces to be considered are H-bonds, particularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure.