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Showing results for A. li asadollahi
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The enhancing effect of a cation-π interaction on the cooperativity of halogen bonds: A computational study.
Esrafili MD, Asadollahi S. Esrafili MD, et al. J Mol Graph Model. 2017 May;73:200-207. doi: 10.1016/j.jmgm.2017.01.005. Epub 2017 Mar 2. J Mol Graph Model. 2017. PMID: 28327381
It is found that the divalent cations (Be(2+), Mg(2+)) have a larger influence on the cooperativity of halogen bonds than monovalent ones (Li(+), Na(+)). The formation of a cation-pi interaction leads to strengthening of the halogen bonds, hence increases their cooperativi …
It is found that the divalent cations (Be(2+), Mg(2+)) have a larger influence on the cooperativity of halogen bonds than monovalent ones ( …
Cationic PN interaction in XH3P(+)NCY complexes (X=H, F, CN, NH2, OH; Y=H, Li, F, Cl) and its cooperativity with hydrogen/lithium/halogen bond.
Esrafili MD, Asadollahi S. Esrafili MD, et al. J Mol Graph Model. 2016 Mar;64:131-138. doi: 10.1016/j.jmgm.2016.01.011. Epub 2016 Feb 2. J Mol Graph Model. 2016. PMID: 26851863
The geometries, interaction energies and bonding properties of cationic pnicogen bond (CPB) interactions are studied in binary XH3P(+)NCY (X=H, F, CN, NH2, OH; Y=H, Li, F, Cl) complexes by means of MP2/aug-cc-pVTZ calculations. Interaction energies of these binary complexe …
The geometries, interaction energies and bonding properties of cationic pnicogen bond (CPB) interactions are studied in binary XH3P(+)NCY (X …