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Intra- and inter-molecular interactions between non-covalently bonded species

Other Authors: Bernstein, E. R.
Language:English
Published: Amsterdam, Netherlands : Elsevier, [2021]
Series:Developments in physical & theoretical chemistry.
Subjects:
Intermolecular forces.
Intermolecular forces
Electronic books.
Online Access:ScienceDirect
Table of Contents:
  • Front Cover
  • Intra- and Intermolecular Interactions Between Non-covalently Bonded Species
  • Copyright
  • Contents
  • Contributors
  • Preface
  • Chapter 1: Sterics, the core of intermolecular interactions
  • 1. Introduction
  • 2. Experimental data
  • 2.1. Gas phase scattering data
  • 2.2. Crystal structure nonbonded contacts
  • 2.2.1. C=O-H-O contacts
  • 2.2.2. Methyl-methyl contacts
  • 2.2.3. C=O-X-C
  • 2.3. Energetics of octane structural isomers
  • 3. Sterics: Exchange repulsion vs electron density penetration impacts
  • 3.1. Kinetic energy-derived exchange repulsion
  • 3.2. Potential energy-derived penetration
  • 3.3. Electrostatic potential models
  • 4. Medium-range dispersion
  • 4.1. Same spin correlation and dispersion
  • 4.2. Model systems
  • 4.3. Halogen bonding
  • 4.4. Geminal (1-3) interactions and protobranching
  • 5. Toward a computable model of sterics and conclusions
  • References
  • Chapter 2: Insights into the nature of non-covalent bonds accessible by quantum calculations
  • 1. Introduction
  • 2. Computational quantities
  • 2.1. Energetic
  • 2.2. Energy dissection
  • 2.3. Cooperativity
  • 2.4. Electrostatic potentials
  • 2.5. Atoms in molecules (AIM)
  • 2.6. NBO
  • 2.7. Electron density redistributions
  • 2.8. Spectra and perturbations of monomers
  • 3. Comparisons with experiment
  • 4. Conclusions
  • References
  • Chapter 3: Using molecular simulations to investigate how intermolecular interactions dictate liquid structure
  • 1. Introduction
  • 2. Methods
  • 2.1. Percus-Yevick solution for hard spheres g(r)
  • 2.2. Simulation protocol
  • 3. Results and discussion
  • 3.1. Neat liquids
  • 3.2. Single solutes
  • 3.2.1. Neutral solute
  • 3.2.2. Cationic solute
  • 3.2.3. Anionic solute
  • 3.3. Solute-solute dimerization
  • 3.3.1. Neutral-neutral dimerization
  • 3.3.2. Cation-anion dimerization
  • 4. Conclusions
  • Acknowledgments
  • References
  • Chapter 4: The role of the intramolecular interactions in the structural behavior of biomolecules: Insights from rotation ...
  • 1. Jet-cooled laser-ablation rotational studies of biomolecules: An overview
  • 2. Experimental methodology
  • 2.1. Laser-ablation and Fourier transform microwave spectroscopy
  • 2.2. Narrowband laser ablation molecular beam Fourier transform (LA-MB-FTMW)

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