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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
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Einstellen von H-H-Brücken: erhöhte Festkörperreaktivität eines über H-H-Brücken vernetzten Systems mit außergewöhnlich kurzen H-H-Abständen
Radu Custelcean,James E. Jackson +1 more
Journal ArticleDOI
Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system
Jian Lv,Dapeng Yang,Dapeng Yang +2 more
TL;DR: Based on the density functional theory (DFT) and time-dependent DFT (TDDFT), the authors theoretically investigated the properties of excited state process for a novel salicylidene sal-3,4-benzophen (Sal-3-4-B) system, which contains two intramolecular hydrogen bonds (O1-H2⋯N3 and O4-H5-N6).
Journal ArticleDOI
A novel mechanism of intramolecular proton transfer in the excited state of 3-hydroxy-4H-benzochromone derivatives: A new explanation at the theoretical level
TL;DR: In this paper, the excited-state intramolecular proton transfer (ESIPT) mechanism and photophysical properties of a series of 2-(1H-1,3-benzodiazol-2-yl)-3-hydroxy-4H-benzo[h]chromen-4-one (HBC4H) derivatives are explored theoretically.
Journal ArticleDOI
Preferential N–H⋯:C hydrogen bonding involving ditopic NH-containing systems and N-heterocyclic carbenes
TL;DR: In this paper, the authors investigated the hydrogen bond strength of symmetric and asymmetric ditopic secondary amines with 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene (IPr), a representative NHC.
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.