Linear free energy relationships in halogen bonds
نویسندگان
چکیده
منابع مشابه
Linear free energy relationships in halogen bonds 3
Four models of halogen bonds were used to quantify this bond using the DFT B97D/6-311+G(d) computational level: para-substituted iodobenzenes, paraand meta-substituted bromobenzenes complexed with three simple Lewis bases (NH3, NCH and CNH), 1-bromo-4-substituted-bicyclo[2.2.2]octanes with NH3 and 3and 4-substituted pyridines complexed with BrCl and BrF. In addition, the combination of the para...
متن کاملHalogen 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...
متن کاملA New Type of Halogen–Halogen Bonds
The interactions between the two CX3 groups in perhalogenated ethanes, X3C–CX3 are studied, with X3C–CX3 = H3C–CH3, F3C–CF3, F3C–CCl3, and Cl3C–CCl3. Utilising the recently developed method for revealing non-covalent interactions in molecular systems by Johnson et al. [1], a previously overlooked non-covalent interaction between halogens attached to opposite carbon atoms is unearthed. Further i...
متن کاملAsymmetric bifurcated halogen bonds.
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...
متن کاملHalogen bonds in biological molecules.
Short oxygen-halogen interactions have been known in organic chemistry since the 1950s and recently have been exploited in the design of supramolecular assemblies. The present survey of protein and nucleic acid structures reveals similar halogen bonds as potentially stabilizing inter- and intramolecular interactions that can affect ligand binding and molecular folding. A halogen bond in biomole...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: CrystEngComm
سال: 2013
ISSN: 1466-8033
DOI: 10.1039/c2ce26786a