Abstract：
:A theoretical study of a variety of cyclohexane-based anion transporters interacting with the chloride anion has been conducted using density functional theory. The calculations have been performed in the gas phase but also, in order to describe the solvation effects on the interaction, two different solvents-chloroform and dimethylsulfoxide-have been taken into account. Gas-phase interaction energies within the complexes are found to be up to 400 kJ/mol, while, when solvent effects are considered, the interaction energy values decreased drastically concomitantly with an elongation in the interatomic distances. Atoms in molecules and natural bond analysis corroborate the trends found for the intermolecular energies and Cl···H distances, suggesting strong donations from the Cl- anion into the σ*H-N antibonding orbitals, as well as with noncovalent interaction plots showing large areas of electron density overlap within the chloride anion surroundings.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Sánchez-Sanz G,Trujillo Cdoi
10.1021/acs.jcim.9b00154subject
Has Abstractpub_date
2019-05-28 00:00:00pages
2212-2217issue
5eissn
1549-9596issn
1549-960Xjournal_volume
59pub_type
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