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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Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol
TL;DR: In this article, the authors theoretically make a thorough inquiry about molecular excited state trends and ESIPT procedures for the novel highly miscible 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol (BYHYP) molecule.
Journal ArticleDOI
Outer‐Sphere Hydration and Liquid−Liquid Partition of Metal(III) Chelates − Density Functional Calculations
Marian Czerwiński,Jerzy Narbutt +1 more
TL;DR: In this paper, two coordinatively saturated metal chelates, tris(propane-1,3-dionato)scandium(III) and tris (propane -1, 3-dienato)cobalt(III), were studied theoretically using the density functional method with a three-parameter B3LYP implementation at different variants for calculating the hydration energy, including corrections for ZPVE, BSSE, polarisation functions, temperature and the number of hydrating water molecules in the system.
Journal ArticleDOI
Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.
Lucía González,Sara Graus,Blanca Gaspar,Sheila Espasa,Adrián Velázquez-Campoy,Julen Munarriz,José Luis Serrano,Rosa M. Tejedor,Santiago Uriel +8 more
TL;DR: In this article, a study of the solution-phase, solid-state structures of halogen-bonded co-crystals of 1,4-bis(iodoethynyl)benzene (p-BIB) with three salts, namely, decyltrimethylammonium bromide (DTMABr), tetrapropylammium Bromide(TPABr), and tetrabutylammoniam bromides (TBABr), has been carried out, along with theoretical calculations.
Journal ArticleDOI
A computational study of the LiH dimer.
TL;DR: A theoretical study of the properties of the linear LiH dimer was undertaken and an unusual type of hydrogen bonding, which involves the hydrogen bonded molecule acting as an electron donor (rather than as a proton donor), is exhibited.
Journal ArticleDOI
C–H⋯O or N–H⋯O hydrogen bonded biomimetic dimerized rectangular secondary structural motifs formed by L-shaped fatty acid-substituted nicotinamide salts with PF6−, BF4−, NO3− and Br− anions
TL;DR: A series of 3-carbamoyl-1-(10-carboxydecyl)pyridin-1-ium salts with four anions (PF6− (1), BF4− (2), NO3− (3), and Br− (4)) have been synthesized and characterized by single-crystal X-ray diffraction as mentioned in this paper.
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.