Cooperativity of halogen bonds – enhancing halogen-bond donating ability of halogenated pyridines through halogen bonding with N-haloimides
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چکیده
منابع مشابه
Halogen transfer through halogen bonds in halogen-bound ammonia homodimers.
Ab initio MP2(full)/aug-cc-pVTZ calculations have been carried out to investigate the halogen transfer between haloamines and ammonia. The results show that the formation of a halogen bond complex between ammonia and the protonated N-haloamine is a preliminary step in the halogen transfer process. The complexation energies, optimized geometries, topology of electron density and potential energy...
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A combined experimental/computational study of cooperativity between halogen-(XB) and hydrogen bonding (HB) is presented. Selenourea (SeU) has been chosen due to its ability to act at the same time as an XB acceptor toward I(CF2)5CF3 (I1) through the two lone pairs on the selenium atom, and as a HB donor to the benzoate anion through its two amino moieties. All equilibrium constants have been e...
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Halogen bonding (XB) is being extensively explored for its potential use in advanced materials and drug design. Despite significant progress in describing this interaction by theoretical and experimental methods, the chemical nature remains somewhat elusive, and it seems to vary with the selected system. In this work we present a detailed DFT analysis of three-center asymmetric halogen bond (XB...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2018
ISSN: 2053-2733
DOI: 10.1107/s2053273318090162