Abstract
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.
Highlights
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X· · ·HX
A detailed analysis of the EHB values reported in Table 1 shows that for both 430 HX· · ·HX and CH3X· · ·HX dimers, when Br and Cl atoms act as proton acceptors, they form stronger hydrogen bonds (HBs) with HBr and HCl than with HF, i.e. the X· · ·HZBr (X 1⁄4 Br or Cl) interactions are stronger than X· · ·HZCl, which in turn are stronger than X· · ·HZF
For CH3X· · ·HX, it is important to note that HB acceptor F atoms, when acting as proton acceptors, form the strongest HB in the linear model
Summary
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X· · ·HX (X 1⁄4 Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron properties of linear and angular HX· · ·HX and CH3X· · ·HX dimers (X 1⁄4 Br, Cl and F) have been characterised by using QTAIM and ELF methods.
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