Results 261 to 270 of about 323,304 (307)
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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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Dalton Transactions, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
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AbstractFor Abstract see ChemInform Abstract in Full Text.
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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–hydrogen bonding: The current density perspective
Journal of Computational Chemistry, 2015Current density plots of closed‐shell intermolecular HH interactions characterized by a bond critical point (BCP) show two vortices separated by a saddle, a pattern which allows for a clear definition of a pair current strength. This HH current strength turns out to be roughly related to the potential energy density at the BCP and then to the ...
Della Porta, Paolo +2 more
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Stickiness of the Hydrogen Bond
Annalen der Physik, 2018AbstractThe dielectric response of bulk water follows laws of continuum electrostatics, a scheme often extrapolated without justification to treat confined interfacial water, where the Debye polarization ansatz breaks down and discrete effects matter.
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Crystal Growth & Design, 2009
A simple N,N′-diaryl urea derivative was found to form four different anhydrous crystal forms (I−IV°), which can be crystallized in pure form by several techniques from solution as well as from the melt. These polymorphs were characterized by thermomicroscopy, differential scanning calorimetry, Fourier-transform infrared spectroscopy and single crystal
Edkins, Katharina +4 more
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A simple N,N′-diaryl urea derivative was found to form four different anhydrous crystal forms (I−IV°), which can be crystallized in pure form by several techniques from solution as well as from the melt. These polymorphs were characterized by thermomicroscopy, differential scanning calorimetry, Fourier-transform infrared spectroscopy and single crystal
Edkins, Katharina +4 more
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ChemInform, 2007
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
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AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
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Bond energies and hydrogen density distributions for hydrogen bond
Zeitschrift für Naturforschung A, 2023Abstract The three-body problem for hydrogen bond (X–Y–X; Y=H or D) is discussed assuming symmetrical double minimum of the Morse potentials (X–Y). Two types for hydrogen bond energies are estimated by deriving the confocal elliptic differential equation, and the lowest energy for hydrogen bond may be estimated using the trial function ...
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Crystallography Reviews, 1995
This article focusses on the crystallographic research aimed at a better understanding of hydrogen bonds which has been published since January 1990. In the interest of continuity, earlier work is quoted when it relates to that published during this period.
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This article focusses on the crystallographic research aimed at a better understanding of hydrogen bonds which has been published since January 1990. In the interest of continuity, earlier work is quoted when it relates to that published during this period.
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Chemical Physics Letters, 2008
Abstract The concept of the hydrogen bond is a century old but remains youthful because of its vital role in so many branches of science and because of continued advances in experiment, theory and simulation. We discuss the structural and energetic characteristics of normal hydrogen bonds X–H···Y as well as some exceptions to the normal, including ...
A.D. Buckingham +2 more
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Abstract The concept of the hydrogen bond is a century old but remains youthful because of its vital role in so many branches of science and because of continued advances in experiment, theory and simulation. We discuss the structural and energetic characteristics of normal hydrogen bonds X–H···Y as well as some exceptions to the normal, including ...
A.D. Buckingham +2 more
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