Journal ArticleDOI
Non-conventional hydrogen bonds
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In this paper, the authors define the hydrogen bond as an attractive interaction between two molecular moieties in which at least one of them contains a hydrogen atom that plays a fundamental role.Abstract:
Hydrogen bonds (HBs) are the most important ‘weak’ interactions encountered in solid, liquid and gas phases. The HB can be defined as an attractive interaction between two molecular moieties in which at least one of them contains a hydrogen atom that plays a fundamental role. Classical HBs correspond to those formed by two heteroatoms, A and B, with a hydrogen atom bonded to one of them and located approximately in between (A–H···B). Recently, knowledge of the number of functional groups which act as hydrogen bond donors or acceptors has increased considerably and most of these new groups are discussed.read more
Citations
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B–Hδ−σ bond as dihydrogen bond acceptor: Some theoretical observations and predictions
Jinshan Li,Feng Zhao,Fuqian Jing +2 more
TL;DR: In this article, the Moller-Plesset second-order perturbation theory and the 6-31++G** basis set were used to understand the features of dihydrogen bond.
Journal ArticleDOI
Dihydrogen Generation from Amine/Boranes: Synthesis, FT‐ICR, and Computational Studies
José-Luis M. Abboud,Balázs Németh,Jean-Claude Guillemin,Peeter Burk,Aiko Adamson,Eva Roos Nerut +5 more
TL;DR: A Fourier transform ion cyclotron resonance spectrometry (FT-ICR) study of the gas-phase protonation of ammonia-borane and sixteen amine/boranes has shown that, without exception, the protonations of amine /boranes leads to the formation of dihydrogen.
Journal ArticleDOI
Coexistence of Dihydrogen, Blue‐ and Red‐Shifting Hydrogen Bonds in an Ultrasmall System: Valine
Journal ArticleDOI
Halogen-hydride interaction between Z-X (Z = CN, NC; X = F, Cl, Br) and H-Mg-Y (Y = H, F, Cl, Br, CH3).
TL;DR: A clear dependence of the halogen-hydride bond strength on the electron-donating or -withdrawing effect of the substituent in the H-Mg-Y subunits is identified and several correlative relationships between interaction energies and various properties such as binding distance, frequency shift, molecular electrostatic potential, and intermolecular density at bond critical point have been checked.
Journal ArticleDOI
Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN
TL;DR: The natural bond orbital and atoms in molecules analyses indicate that the electrostatic force plays a main role in the lithium bonding and both the charge transfer and induction effect due to the electro static interaction are responsible for the cooperativity in the trimer.
References
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Book
Atoms in molecules : a quantum theory
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
Journal ArticleDOI
Characterization of c-h-o hydrogen-bonds on the basis of the charge-density
Uwe Koch,Paul L. A. Popelier +1 more
TL;DR: In this paper, a set of criteria are proposed based on the theory of "atoms in molecules" to establish hydrogen bonding, even for multiple interactions involving C-H-O hydrogen bonds.
Journal ArticleDOI
The C-h···o hydrogen bond: structural implications and supramolecular design.
TL;DR: It is clearly no longer necessary to justify the relevance of C-H’‚‚O hydrogen bonds, so widely invoked are they in small-molecule and biological crystallography and supramolecular synthesis and crystal engineering.
Journal ArticleDOI
The development of versions 3 and 4 of the Cambridge Structural Database System
F.H. Allen,John E. Davies,Jean J. Galloy,Owen Johnson,Olga Kennard,Clare F. Macrae,Eleanor M. Mitchell,Gary F. Mitchell,J. Michael Smith,David G. Watson +9 more
TL;DR: The CSD itself acts as a computerized depository for large-volume numerical results for some 30 journals and may conveniently be categorized according to its "dimensionality", as described below and illustrated in Figure 1.