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03695cam a2200409Ia 4500 |
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on1195493569 |
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OCoLC |
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20210423014355.0 |
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m o d |
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200915s2021 ne o 001 0 eng d |
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|a YDX
|b eng
|c YDX
|d OPELS
|d N$T
|d OCLCF
|d EBLCP
|d UHL
|d UK7LJ
|d RDF
|d OCLCO
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|a 1197554390
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|a 9780128175873
|q (electronic bk.)
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|a 0128175877
|q (electronic bk.)
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|z 0128175869
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|z 9780128175866
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|a (OCoLC)1195493569
|z (OCoLC)1197554390
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|a QD461
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|a 541/.226
|2 23
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|a Intra- and inter-molecular interactions between non-covalently bonded species
|h [electronic resource] /
|c edited by Elliot R. Bernstein.
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| 260 |
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|a Amsterdam, Netherlands :
|b Elsevier,
|c [2021]
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| 300 |
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|a 1 online resource
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| 490 |
1 |
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|a Developments in physical & theoretical chemistry
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|a Includes index.
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|a 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
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|a 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
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|a 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
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|a 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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| 650 |
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|a Intermolecular forces.
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| 650 |
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|a Intermolecular forces
|2 fast
|0 (OCoLC)fst00976499
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| 655 |
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|a Electronic books.
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| 655 |
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|a Electronic books.
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| 700 |
1 |
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|a Bernstein, E. R.
|q (Elliot R.)
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| 776 |
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|i Print version:
|z 0128175869
|z 9780128175866
|w (OCoLC)1136958917
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| 830 |
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0 |
|a Developments in physical & theoretical chemistry.
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| 856 |
4 |
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|3 ScienceDirect
|u https://www.sciencedirect.com/science/book/9780128175866
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