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Single bond

About: Single bond is a research topic. Over the lifetime, 8357 publications have been published within this topic receiving 193433 citations.


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Journal ArticleDOI
TL;DR: The hydrogen bond is the most important of all directional intermolecular interactions, operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological.
Abstract: The hydrogen bond is the most important of all directional intermolecular interactions. It is operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological. Research into hydrogen bonds experienced a stagnant period in the 1980s, but re-opened around 1990, and has been in rapid development since then. In terms of modern concepts, the hydrogen bond is understood as a very broad phenomenon, and it is accepted that there are open borders to other effects. There are dozens of different types of X-H.A hydrogen bonds that occur commonly in the condensed phases, and in addition there are innumerable less common ones. Dissociation energies span more than two orders of magnitude (about 0.2-40 kcal mol(-1)). Within this range, the nature of the interaction is not constant, but its electrostatic, covalent, and dispersion contributions vary in their relative weights. The hydrogen bond has broad transition regions that merge continuously with the covalent bond, the van der Waals interaction, the ionic interaction, and also the cation-pi interaction. All hydrogen bonds can be considered as incipient proton transfer reactions, and for strong hydrogen bonds, this reaction can be in a very advanced state. In this review, a coherent survey is given on all these matters.

5,153 citations

MonographDOI
31 May 2001
TL;DR: In this paper, the weak hydrogen bond in supramolecular chemistry and biological structures is discussed. But weak and non-conventional hydrogen bonds are not considered in this paper.
Abstract: 1. Introduction 2. Archetypes of the weak hydrogen bond 3. Other weak and non-conventional hydrogen bonds 4. The weak hydrogen bond in supramolecular chemistry 5. The weak hydrogen bond in biological structures 6. Conclusions Appendix

4,054 citations

Journal ArticleDOI
TL;DR: In this paper, the authors carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near Hartree-Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies based on smaller basis sets and less realistic geometry.
Abstract: We have carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near‐Hartree–Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies based on smaller basis sets and less realistic geometry. We find that interactions which may properly be described as ‘‘charge transfer’’ (particularly the n‐σ*OH interaction along the H‐bond axis) play a critical role in the formation of the hydrogen bond, and without these interactions the water dimer would be 3–5 kcal/mol repulsive at the observed equilibrium distance. We discuss this result in relationship to Klemperer’s general picture of the bonding in van der Waals molecules, and to previous theoretical analyses of hydrogen bonding by the method of Kitaura and Morokuma.

2,603 citations

Journal ArticleDOI
TL;DR: Investigations revealed that the conversion of C-H bonds to C-B bonds was both thermodynamically and kinetically favorable and highlighted the accessible barriers for C- H bond cleavage and B-C bond formation during the borylation of alkanes and arenes.
Abstract: A number of studies were conducted to demonstrate C-H activation for the construction of C-B bonds. Investigations revealed that the conversion of C-H bonds to C-B bonds was both thermodynamically and kinetically favorable. The reaction at a primary C-H bond of methane or a higher alkene B 2(OR)4 formed an alkylboronate ester R' -B(OR)2 and the accompanying borane H-B(OR2. The ester and the borane were formed on the basis of calculated bond energies for methylboronates and dioaborolanes. The rates of key steps along the reaction pathway for the conversion of a C-H bond in an alkane or arene to the C-B bond in an alkyl or arylboronate ester were favorable. These studies also highlighted the accessible barriers for C-H bond cleavage and B-C bond formation during the borylation of alkanes and arenes.

2,108 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
20238
202220
202191
2020158
2019157
2018173