A recent survey of naturally occurring organohalogen compounds

Gribble, Gordon W.

doi:10.1071/en15002

Cited by 145 publications

(115 citation statements)

References 33 publications

(34 reference statements)

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“…Nearly 5000 naturally occurring organohalogen compounds are known today. The steadily increasing number highlights an immense repertoire of biocatalysts responsible for formation of carbon−halogen bonds . Many of these substances display interesting pharmacological properties and are highly relevant for medicinal chemistry .…”

Section: Introductionmentioning

confidence: 99%

Enzymatic Halogenation: A Timely Strategy for Regioselective C−H Activation

Schnepel

Sewald

2017

Chemistry A European J

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Halogenating enzymes are increasingly attracting attention for biocatalytic C-H functionalization. Despite its importance for synthetic chemistry, selective introduction of halogens using conventional approaches often remains challenging, whereas biocatalysis offers excellent catalyst-controlled selectivity without requiring protecting groups or hazardous reagents. Owing to the high prevalence of halogenated secondary metabolites, a still growing repertoire of halogenases has been identified. Recently, flavin-dependent tryptophan halogenases came into focus for synthetic use. Nevertheless, these enzymes still suffer from severe deficiencies. Herein, current attempts in optimizing tryptophan halogenases have been compiled. Enzyme discovery, structure elucidation and mechanisms are reviewed with focus on biosynthesis of halogenated arenes. Emphasis is also given to random and rational engineering, high-throughput screening and implementation of halogenases into one-pot processes.

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Section: Introductionmentioning

confidence: 99%

Enzymatic Halogenation: A Timely Strategy for Regioselective C−H Activation

Schnepel

Sewald

2017

Chemistry A European J

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“…Many chlorine-containing compounds have been isolated from organisms ranging from prokaryotes to mammals, [1][2] and chloride ions are the most abundant negative ions in every living cell. 3 Chlorine is also exceptionally important in industry.…”

Section: Introductionmentioning

confidence: 99%

Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings

et al. 2017

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Citation for published item:ohD ynd § rej nd rodgkinsonD ul nd iddi(eldD gory wF nd tesD tonthn F nd hr § ¡ %nsk¡ yD wrtin @PHIUA 9ixploring systemti disrepnies in hp lultions of hlorine nuler qudrupole ouplingsF9D tournl of physil hemistry eFD IPI @PIAF ppF RIHQERIIQF Further information on publisher's website: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. ABSTRACT: Previous studies revealed significant discrepancies between DFT-calculated and experimental nuclear quadrupolar coupling constants (C Q ) at chlorine atoms, particularly in ionic solids. Various aspects of the computations are systematically investigated here, including the choice of the DFT functional, basis set convergence, and geometry optimization protocol. The effect of fast (fs) time-scale dynamics are probed using molecular dynamics (MD) and nuclear quantum effects (NQEs) are considered using path-integral MD calculations. It is shown that the functional choice is the most important factor related to improving the accuracy of the 2 quadrupolar coupling calculations and functionals beyond the generalized gradient approximation (GGA) level, such as hybrid and meta-GGA functionals, are required for good correlations with experiment. The influence of molecular dynamics and NQEs is less important than the functional choice in the studied systems. A method which involves scaling the calculated quadrupolar coupling constant is proposed here; its application leads to good agreement with experimental data.

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“…Table 2). The structural diversity of AOX (from CHCl 3 to isocomplestatin) is reflected in their large numbers (Winterton, 2000;Gribble, 2003Gribble, , 2015. Natural and anthropogenic AOX are both continually degraded in the ecosystems (Leys et al, 2013); as a result, a dynamic equilibrium takes place between emerging and degraded AOX (Chart 4).…”

Section: Discussionmentioning

confidence: 98%