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
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NMR detection of oriented association via dilution shifts in tetramethylsilane solvent. 2. Aliphatic esters
TL;DR: In this paper, the authors show that Tetramethylsilane, a moderately good symmetrical non-polar solvent having low polarizability, tends not to interfere with solute self-association, and that changes in 1H, 13C (and 19F) deshielding values may be seen upon dilution, and are attributable to dissociation of "dimers".
Journal ArticleDOI
Packing polymorphism, odd-even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study.
Soudherpally Thirupathi Reddy,D. Sivaramakrishna,Keerthi Mamatha,Manju Sharma,Musti J. Swamy +4 more
TL;DR: In this paper, two homologous series of DAEs, namely N-acyl (n = 8-15), O-palmitoylethanolamines (Nn-O16s) and O-pentadecanoylethanolatethanolamine (n n-O15s), were synthesized and characterized with respect to thermotropic phase transitions, crystal structures and intermolecular interactions.
Fast Dynamic Processes in Solution Studied by NMR Spectroscopy
TL;DR: In this article, a method for determination of the average size of the clusters that combines measurement of diffusion coefficient by means of PFG NMR technique and hydrodynamic simulations was developed.
Posted ContentDOI
Molecular Origin of Positive and Negative Electromechanical Response in Hydrogen-Bonded Systems
TL;DR: In this paper, the authors apply electronic structure methods across a combinatorial pool of over 218 hydrogen-bonded dimers to examine the connection between the electrostatics, potential energy surface, and the resulting electromechanical response.
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.