Gas-phase binding energies and spectroscopic properties of nitrosyl(1+) charge-transfer complexes

1981 ◽  
Vol 103 (10) ◽  
pp. 2791-2797 ◽  
Author(s):  
W. D. Reents ◽  
B. S. Freiser
Keyword(s):  
Charge Transfer ◽  
Gas Phase ◽  
Spectroscopic Properties ◽  
Binding Energies ◽  
Charge Transfer Complexes

Gas Phase Charge-Transfer Complexes

1965 ◽  
Vol 69 (10) ◽  
pp. 3671-3672 ◽  
Author(s):  
M. Kroll ◽  
M. L. Ginter
Keyword(s):  
Charge Transfer ◽  
Gas Phase ◽  
Charge Transfer Complexes

Charge transfer complexes between 2-, 3- and 4-aminopyridines and some π-acceptors in the gas phase and in chloroform: DFT calculations

2016 ◽  
Vol 15 (04) ◽  
pp. 1650029 ◽  
Author(s):  
Nuha Ahmed Wazzan
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Gas Phase ◽  
Density Functional ◽  
Molecular Structures ◽  
Basis Set ◽  
Charge Transfer Complexes ◽  
Good Correspondence ◽  
Electronic Distribution ◽  
Picryl Chloride

This work reports density functional theory (DFT) calculations on the molecular structures, electronic distribution, and UV-Vis and IR spectroscopy analysis of charge transfer complexes between aminopyridines (APYs), namely 2-APY, 3-APY and 4-APY, as electron-donors and some [Formula: see text]-electron-acceptors, namely chloranil (CHL), tetracyanoethylene (TCNE) and picryl chloride (PC), formed in the gas phase at the B3LYP/6-31[Formula: see text]G(d,p) method/basis set, and in chloroform at the same method/basis set using PCM as solvation model. Good correspondence was generally obtained between the calculated parameters and the experimental ones.

scholarly journals Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

2021 ◽  
Author(s):  
Sehr Naseem-Khan ◽  
Jean-Philip Piquemal ◽  
G. Andrés Cisneros
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Gas Phase ◽  
Intermolecular Interaction ◽  
Binding Energies ◽  
Electrostatic Model ◽  
Polarizable Force Fields ◽  
Density Fitting ◽  
Exchange Repulsion ◽  
Dispersion Term

The description of each separable contribution of the intermolecular interaction is a useful approach to develop polarizable force fields (polFF). The Gaussian Electrostatic Model (GEM) is based on this approach, coupled with the use of density fitting techniques. In this work, we present the implementation and testing of two improvements of GEM: the Coulomb and Exchange-Repulsion energies are now computed with separate frozen molecular densities, and a new dispersion formulation inspired by the SIBFA polFF, which has been implemented to describe the dispersion and charge–transfer interactions. Thanks to the combination of GEM characteristics and these new features, we demonstrate a better agreement of the computed structural and condensed properties for water with experimental results, as well as binding energies in the gas phase with the ab initio reference compared with the previous GEM* potential. This work provides further improvements to GEM and the items that remain to be improved, and the importance of the accurate reproduction for each separate contribution.

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