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What is the covalency of hydrogen bonding?
SJ Grabowski - Chemical reviews, 2011 - ACS Publications
Hydrogen bonding is an important interaction playing a key role in chemical, physical, and
biochemical processes. 1-4 One can mention numerous examples such as the role of …
biochemical processes. 1-4 One can mention numerous examples such as the role of …
Interrelation between H-bond and Pi-electron delocalization
L Sobczyk, SJ Grabowski, TM Krygowski - Chemical reviews, 2005 - ACS Publications
Among many various kinds of molecular interactions, the H-bond has a special position. The
term is ubiquitous in the world that surrounds us, but also it is often applied in different ways …
term is ubiquitous in the world that surrounds us, but also it is often applied in different ways …
[ספר][B] Atoms in molecules
PLA Popelier, F Aicken, S O'Brien - 2000 - researchgate.net
1.1 What Is AIM?±The theory of``Atoms in Molecules''(AIM) is an interpretative theory which
aims to recover chemical insight from modern highresolution electron densities. 1 These …
aims to recover chemical insight from modern highresolution electron densities. 1 These …
Chemical bonding in crystals: new directions
Abstract Analysis of the chemical bonding in the position space, instead of or besides that in
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …
Towards an unified hydrogen-bond theory
Though the hydrogen bond (H-bond) is known since 1920, all attempts to predict its
geometry and energetics from the structure of the interacting molecules have been so far …
geometry and energetics from the structure of the interacting molecules have been so far …
Chemical applications of X-ray charge-density analysis
As X-ray scattering by electrons is much stronger than that of the nuclei, intensities of
scattered X-rays are almost exclusively determined by the distribution of the electrons. Thus …
scattered X-rays are almost exclusively determined by the distribution of the electrons. Thus …
Hydrogen bonding strength—measures based on geometric and topological parameters
SJ Grabowski - Journal of Physical Organic Chemistry, 2004 - Wiley Online Library
Different methods of estimating H‐bond strength are presented. The studies are based on
the results of MP2/6–311++ G** calculations and the binding energies are corrected for the …
the results of MP2/6–311++ G** calculations and the binding energies are corrected for the …
Evidence for intramolecular N− H⊙⊙⊙ O resonance-assisted hydrogen bonding in β-enaminones and related heterodienes. A combined crystal-structural, IR and …
The resonance-assisted hydrogen bond (RAHB) is a model of synergistic interplay between
π-delocalization and hydrogen-bond (H-bond) strengthening originally introduced (Gilli, G.; …
π-delocalization and hydrogen-bond (H-bond) strengthening originally introduced (Gilli, G.; …
Ab initio calculations on conventional and unconventional hydrogen bonds study of the hydrogen bond strength
SJ Grabowski - The Journal of Physical Chemistry A, 2001 - ACS Publications
Different measures of H-bond strength based on X− H proton donating bond properties and
on parameters of H⊙⊙⊙ Y distance (Y− proton acceptor within X− H⊙⊙⊙ YH bridges) are …
on parameters of H⊙⊙⊙ Y distance (Y− proton acceptor within X− H⊙⊙⊙ YH bridges) are …
Cooperativity in hydrogen-bonded interactions: ab initio and “atoms in molecules” analyses
The H2CO⊙⊙⊙(HF) n (n= 1,..., 9) complexes were investigated using the MP2 method and
the following basis sets: 6-311++ G (d, p), aug-cc-pVDZ and aug-cc-pVTZ. It was found that …
the following basis sets: 6-311++ G (d, p), aug-cc-pVDZ and aug-cc-pVTZ. It was found that …