Approximate Additivity of Anion−π Interactions: An Ab Initio Study on Anion−π, Anion−π2 and Anion−π3 Complexes
C Garau, D Quiñonero, A Frontera… - The Journal of …, 2005 - ACS Publications
We have studied the additivity of the anion− π interaction using high level ab initio
calculations. We have optimized chloride and bromide complexes with one, two and three
aromatic units (such as trifluoro-s-triazine and s-triazine). We have analyzed the interaction
using the atoms in molecules theory and studied the charge transfer using several methods
for deriving atomic charges. The results revealed additivities of both the geometries and the
binding energies. We have also proposed a neutral receptor for chloride based on multiple …
calculations. We have optimized chloride and bromide complexes with one, two and three
aromatic units (such as trifluoro-s-triazine and s-triazine). We have analyzed the interaction
using the atoms in molecules theory and studied the charge transfer using several methods
for deriving atomic charges. The results revealed additivities of both the geometries and the
binding energies. We have also proposed a neutral receptor for chloride based on multiple …
Approximate Additivity of Anion-pi Interactions: An Ab Initio Study on anion-pi, anion-pi2 and anion-pi3
D Quiñonero Santiago, C Garau Rosselló… - Journal of Physical …, 2018 - dspace.uib.es
[eng] We have studied the additivity of the anion-ð interaction using high level ab initio
calculations. We have optimized chloride and bromide complexes with one, two and three
aromatic units (such as trifluoro-s-triazine and s-triazine). We have analyzed the interaction
using the atoms in molecules theory and studied the charge transfer using several methods
for deriving atomic charges. The results revealed additivities of both the geometries and the
binding energies. We have also proposed a neutral receptor for chloride based on multiple …
calculations. We have optimized chloride and bromide complexes with one, two and three
aromatic units (such as trifluoro-s-triazine and s-triazine). We have analyzed the interaction
using the atoms in molecules theory and studied the charge transfer using several methods
for deriving atomic charges. The results revealed additivities of both the geometries and the
binding energies. We have also proposed a neutral receptor for chloride based on multiple …
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