Cover Picture: Hydrogen‐Bond Strength of CC and GG Pairs Determined by Steric Repulsion: Electrostatics and Charge Transfer Overruled (Chem. Eur. J. 43/2017)bonding analysisdensity functional calculationsDNA base pairshydrogen bondssteric repulsion...
On the basis of the simple electrostatic picture a much stronger H-bond should result if either A–H or B is ionized. This is indeed found from crystallographic data, the bifluoride ion being a well-known example. Many very short and strongly bonded O–H―O systems exist; Figures. 6(a,...
After many years of intensive experimental and theoretical studies, the water dimer is now a textbook example of hydrogen bonding. Not only its structure with a near-linear hydrogen bond and its binding energy are important, but also the observation that it has eight equivalent hydrogen-bonded equ...
induction and dispersion terms are contributing as well. There is some argument going on over the relative importance of the different contributions, and the extent of the covalent nature of the bond (Grabowski2011). However, the clear correlation between the electron density between H and...
Through decorating the 3D printed single- and multi-structural color fishes with waterweed structures, the hyperrealistic 3D picture of colorful fish with oriental artistic conception can be acquired (Fig. 4o). The distinct structural colors and stereoscopic effect makes the image lifelike and full...
It is then tempting to argue that in the case of HB systems, also the low-energy, and more typically intermolecular part of a dynamical response function may directly and quantitatively reflect the hydrogen bond dynamics, thus considerably reinforcing the picture of a strong entanglement between ...
The effect is most dramatic in liquid water, where the rapidly fluctuating hydrogen-bond network results in vibrational excitons wherein O-H stretching motion is delocalized over multiple molecules. In this case, the nuclear potential energy surface is so complex that even simple changes...
(Supplementary Figs 6 and 7). The H-bond stretching peak at ≈200 cm−1overlaps with the librational band for 2<k<2.5, and we found that it can be included in the fit using an additional damped harmonic oscillator, but usually this was not necessary. Because of this overlap and ...
The large magnitude of the deuterium quadrupolar coupling constant for a C–2H bond is ∼170 kHz, thereby ensuring sufficient difference in the residual deuterium quadrupolar splittings. This, in conjunction with the ability to obtain high-class 2H NMR spectra at natural abundance level, means ...
The cover picture shows the molecular graphs of NH4+(N2)5 (top) and NH4+(HCN)5 (bottom) clusters. There are four NHN hydrogen bonds and one NN蟽-hole bond for each cluster. A NN蟽-hole bond is formed if all the NH bonds of the ammonia cation are involved in the hydrogen bond...