An overview of halogen bonding. J Mol ModelHalogen bondingNoncovalent interactionsMolecular electrostatic potentialsHalogen bonding (XB) is a type of noncovalent interaction between a halogen atom X in one molecule and a negative site in another. X can be chlorine, bromine or iodine. The strength ...
The first evidence for halogen bonding actually dates back a century and a half, to Guthrie’s 1863 preparation (on the island of Mauritius) of the adduct of iodine and ammonia.212A considerable time later, Hassel and Hvoslef solved the beautiful crystal structure of the bromine–dioxane comple...
Halogenation is an important process in the production of pharmaceuticals and agrochemicals; an estimated one-quarter of all such compounds possess a halogen substituent (Herrera-Rodriguez, Khan, Robins, & Meyer, 2011). The importance of halogenation is in part due to the profound effect that halog...
This overview is a fundamental study that presents the current scenario of available research on chemical EOR. First, a survey of conventional chemical EOR method was carried out. The conventional EOR chemical types were identified and the mechanism of their EOR applications are discussed, and their...
Chapter 6 An Overview of Organic Reactions Learning Objectives (6.1) Kinds of organic reactions (6.2) How organic reactions occur: Mechanisms (6.3) Radical reactions (6.4) Polar reactions Learning Objectives (6.5) An example of a polar reaction: Addition of HBr to ethylene (6.6) Using curved ar...
Fig. 1: Overview of the FEgrow workflow. (left) The user specifies the receptor, ligand core, and a list of functional groups, along with their attachment points. (centre) RDKit32 is used to attach the selected R-group(s) and enumerate the available conformers with a rigid core. (righ...
Good linear correlations between cooperativity parameters and electronic properties of complexes were established in the present study. 展开 关键词: Cooperativity Halogen bonding Lithium bonding Tetrel bonding DOI: 10.1007/s00894-015-2722-1 被引量: 8 ...
overview included the structure of COx in complex with the steroid substrate, dehydroisoandosterone (DHA)56. All structures displayed a similar position for binding of the substrate hydroxyl relative to N5 of the FAD. In contrast, the COx structure in complex with a bound steroid showed that ...
Nishikata et al.'s [5] overview of electrochemistry in molten salts states that the carbonate ion will not react directly with metals, as the reduction potential of carbonate ions to carbon is more negative than the corrosion potential of metals. Instead, the dissociation of the carbonate ion ...
5.3 Exploring the use of halogen bonding in crystal engineering via molecular electrostatic potentials The halogen bond [91–94] (XB) is a σ-hole interaction of the type R–X···A, where X is typically Cl, Br, or I. The XB is highly directional due to the anisotropic electron density...