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Most biological macromolecules contain few or no halogen atoms. But when molecules do contain halogens, halogen bonds are often essential to understanding molecular conformation. Computational studies suggest that known halogenated nucleobases form halogen bonds with oxygen, nitrogen, or sulfur in vitro.
The term bond-dissociation energy is similar to the related notion of bond-dissociation enthalpy (or bond enthalpy), which is sometimes used interchangeably.However, some authors make the distinction that the bond-dissociation energy (D 0) refers to the enthalpy change at 0 K, while the term bond-dissociation enthalpy is used for the enthalpy change at 298 K (unambiguously denoted DH° 298).
Bond cleavage is also possible by a process called heterolysis. The energy involved in this process is called bond dissociation energy (BDE). [ 2 ] BDE is defined as the " enthalpy (per mole ) required to break a given bond of some specific molecular entity by homolysis," symbolized as D . [ 3 ]
The bond energy for H 2 O is the average energy required to break each of the two O–H bonds in sequence: Although the two bonds are the equivalent in the original symmetric molecule, the bond-dissociation energy of an oxygen–hydrogen bond varies slightly depending on whether or not there is another hydrogen atom bonded to the oxygen atom.
For example, chromyl chloride is hydrolyzed to chromate in the reverse of the synthetic reaction, above. The driving force for this reaction is the formation of A-O bonds which are stronger than A-Cl bonds. This gives a favourable enthalpy contribution to the Gibbs free energy change for the reaction [3] Many oxohalides can act as Lewis acids.
The strength of the M-O bond tends to increase with the charge and decrease as the size of the metal ion increases. In fact there is a very good linear correlation between hydration enthalpy and the ratio of charge squared to ionic radius, z 2 /r. [4] For ions in solution Shannon's "effective ionic radius" is the measure most often used. [5]
The E2 mechanism, where E2 stands for bimolecular elimination, involves a one-step mechanism in which carbon-hydrogen and carbon-halogen bonds break to form a double bond (C=C Pi bond). The specifics of the reaction are as follows: E2 is a single step elimination, with a single transition state.
However, in basic solutions, successive halogenation is more rapid due to inductive electron withdrawal by the halogen. This makes the remaining hydrogens more acidic. In the case of methyl ketones , this reaction often occurs a third time to form a ketone trihalide, which can undergo rapid substitution with water to form a carboxylate ( −C ...