MOLECULAR MODELING OF ANION SELECTIVE SYNTHETIC LIGANDS BASED ON MOLECULAR MECHANICAL CALCULATIONS EMPLOYING AB INITIO ATOM PAIR POTENTIALS FOR ION-LIGAND INTERACTION ENERGY EVALUATION

1991 ◽  
pp. 511-514
Author(s):  
Takuya MARUIZUMI
Keyword(s):  
Molecular Modeling ◽  
Ab Initio ◽  
Interaction Energy ◽  
Atom Pair ◽  
Ligand Interaction ◽  
Pair Potentials ◽  
Energy Evaluation

Sodium Interaction with Disodium Terephthalate Molecule: an Ab Initio Study

MRS Advances ◽  
2016 ◽  
Vol 1 (53) ◽  
pp. 3579-3584 ◽  
Author(s):  
Mahasin Alam Sk ◽  
Sergei Manzhos
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Terephthalic Acid ◽  
Disodium Salt ◽  
Ab Initio Study ◽  
Binding Mechanism ◽  
Carboxylate Groups ◽  
Organic Electrode ◽  
Occupied Orbital ◽  
Electron Occupation

ABSTRACTDisodium terephthalate (Na2TP), which is a disodium salt of terephthalic acid, is very promising organic electrode material for Na-ion batteries. We present an ab initio study of Na binding mechanism with Na2TP molecule. Specially, we provide the interaction energy of Na atom(s), effect of Na concentration on interaction energy, electronic properties of clean and Na attached Na2TP, and Na binding mechanism with Na2TP. We show that up to eight Na atoms can be attached to a single Na2TP molecule. The interaction energy of Na atoms varies from -0.79 to -0.66 eV with attachment of one to eight Na atoms. The adsorbed Na atom interacts with O atoms of carboxylate group and Na atoms of the salt molecule. The interaction between adsorbed Na and C atoms of the molecule is found to be not important for Na bindings. Attachment of a single Na atom generates a singly occupied orbital which becomes doubly occupied with attachment of second Na atoms. Attachment of more than two Na atoms leads to electron occupation of bonding orbitals formed between Na atoms and the carboxylate groups.

scholarly journals Particularly strong C–H⋯π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane

2015 ◽  
Vol 17 (44) ◽  
pp. 29475-29478 ◽  
Author(s):  
Rodrigo A. Cormanich ◽  
Neil S. Keddie ◽  
Roberto Rittner ◽  
David O'Hagan ◽  
Michael Bühl
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Benzene Molecule ◽  
Π Interactions ◽  
High Level

According to high-level ab initio results (SCS-MP2/CBS), the interaction energy between all-cis 1,2,3,4,5,6-hexafluorocyclohexane and a benzene molecule is at least −6 kcal mol−1, remarkably large for C–H⋯π interactions between hydrocarbons.

Volcano plots, hydrodesulfurization and surface atom pair potentials

1990 ◽  
Vol 236 (1-2) ◽  
pp. L353-L357 ◽  
Author(s):  
Jeremy K. Burdett ◽  
John T. Chung
Keyword(s):  
Surface Atom ◽  
Atom Pair ◽  
Pair Potentials ◽  
Volcano Plots

A study of coronene?coronene association using atom?atom pair potentials

1996 ◽  
Vol 57 (4) ◽  
pp. 567-573 ◽  
Author(s):  
Mercedes Rubio ◽  
Enrique Ort� ◽  
Jos� S�nchez-Mar�n
Keyword(s):  
Atom Pair ◽  
Pair Potentials

Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. II. The mixture

2002 ◽  
Vol 116 (17) ◽  
pp. 7637-7644 ◽  
Author(s):  
Amadeu K. Sum ◽  
Stanley I. Sandler ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Ab Initio ◽  
Phase Behavior ◽  
Pair Potentials
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