Results 251 to 260 of about 382,475 (303)
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Hydrogen bonds, improper hydrogen bonds and dihydrogen bonds
Journal of Molecular Structure: THEOCHEM, 2003Abstract The structures, interaction energies and vibrational spectra of a large number of molecular complexes, formed by binary combination of the covalent hydrides of some of the elements of the first two rows of the periodic table, have been determined by means of ab initio molecular orbital theory at the MP2 level, using the 6-311++G(d,p) basis ...
Maganthran G. Govender, Thomas A. Ford
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Nature Materials, 2006
The concept of a chemical bond stands out as a major development in the process of understanding how atoms are held together in molecules and solids. Lewis' classical picture of chemical bonds as shared-electron pairs evolved to the quantum-mechanical valence-bond and molecular-orbital theories, and the classification of molecules and solids in terms ...
Anderson, Janotti, Chris G, Van de Walle
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The concept of a chemical bond stands out as a major development in the process of understanding how atoms are held together in molecules and solids. Lewis' classical picture of chemical bonds as shared-electron pairs evolved to the quantum-mechanical valence-bond and molecular-orbital theories, and the classification of molecules and solids in terms ...
Anderson, Janotti, Chris G, Van de Walle
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Hydrogen-Bonded Dihydrotetraazapentacenes
Organic Letters, 2012Three new members of N-heteropentacenes explored herein have adjacent pyrazine and dihydropyrazine rings at one end of the pentacene backbone. Interesting findings from this study include self-complementary N-H···N H-bonds in the solid state, solvent-dependent UV-vis absorption caused by H-bonding, and new p-type organic semiconductors with field ...
Zikai, He +4 more
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The Journal of Physical Chemistry A, 2006
In this Article we extend the idea of detecting a hydrogen bond solely on one single quantum chemically determined descriptor. We present an improvement of the method introduced by Reiher et al. (Theor. Chim. Acta 2001, 106, 379), who mapped the strength of the hydrogen bond onto an easily accessible quantity, namely, the two-center shared-electron ...
Jens, Thar, Barbara, Kirchner
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In this Article we extend the idea of detecting a hydrogen bond solely on one single quantum chemically determined descriptor. We present an improvement of the method introduced by Reiher et al. (Theor. Chim. Acta 2001, 106, 379), who mapped the strength of the hydrogen bond onto an easily accessible quantity, namely, the two-center shared-electron ...
Jens, Thar, Barbara, Kirchner
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Nature Reviews Chemistry, 2020
Self-organization of water molecules around solute ions can affect how they permeate through nanoporous liquid-crystalline membranes.
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Self-organization of water molecules around solute ions can affect how they permeate through nanoporous liquid-crystalline membranes.
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Persistent Hydrogen‐Bonded and Non‐Hydrogen‐Bonded Phenoxyl Radicals
Chemistry – A European Journal, 2011AbstractThe production of stable phenoxyl radicals is undoubtedly a synthetic chemical challenge. Yet it is a useful way to gain information on the properties of the biological tyrosyl radicals. Recently, several persistent phenoxyl radicals have been reported, but only limited synthetic variations could be achieved.
Riccardo, Wanke +4 more
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Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds
Journal of the American Chemical Society, 2012Hydrogen bond interactions in small covalent model compounds (i.e., deprotonated polyhydroxy alcohols) were measured by negative ion photoelectron spectroscopy. The experimentally determined vertical and adiabatic electron detachment energies for (HOCH(2)CH(2))(2)CHO(-)(2a), (HOCH(2)CH(2))(3)CO(-) (3a), and (HOCH(2)CH(2)CH(OH)CH(2))(3)CO(-) (4a)reveal ...
Alireza, Shokri +3 more
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1997
Abstract Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by ...
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Abstract Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by ...
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Hydrogen Bonding, Hydrogen Transfer, and Halogen Bonding
2023Chaoyang Zhang, Jing Huang, Rupeng Bu
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