Sodium Interaction with Disodium Terephthalate Molecule: an Ab Initio Study

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.

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Components of the interaction energy of the odd-electron halogen bond: an ab initio study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02619k ◽

2020 ◽

Vol 22 (27) ◽

pp. 15389-15400

Author(s):

Prasanta Bandyopadhyay ◽

Md. Motin Seikh

Keyword(s):

Ab Initio ◽

Interaction Energy ◽

Halogen Bond ◽

Conceptual Dft ◽

Ab Initio Study ◽

Fertile Ground ◽

Non Covalent Interactions ◽

Covalent Interactions

The odd-electron halogen bond offers a fertile ground to explore the nature of non-covalent interactions. The regioselectivity, interaction energy and its components were analyzed by conceptual DFT parameters, NCI plot and LED-DLPNO-CCSD(T) analysis.

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Ab initio study of the (BH)2 dimer

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19803270 ◽

1980 ◽

Vol 45 (12) ◽

pp. 3270-3282 ◽

Cited By ~ 2

Author(s):

Miroslav Urban ◽

Soňa Hrivnáková ◽

Pavel Hobza

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Interaction Energy ◽

Multipole Expansion ◽

Coulomb Energy ◽

Interaction Energies ◽

Ab Initio Study ◽

Linear Arrangement ◽

Total Interaction Energy ◽

Total Interaction

The total interaction energy between two BH molecules was calculated as a sum of the SCF and correlation interaction energies. The latter was obtained either semiempirically or by the 2nd and 3rd order perturbation theory. It appeared to be the main contribution to the total interaction energy with some geometries. Important differences in the SCF interaction energy of different geometrical configurations of the dimer were explained by the utilization of higher terms of the Coulomb energy multipole expansion. Unexpectedly the geometry of highest stability does not correspond to the linear arrangement of the dimer but rather to the T-shaped structure.

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H-Bonding and Interaction Energy of Acetonitrile Neutral and Pyridine Ion-Pair Surface Complexes in Zeolites of Various Acidity: FTIR and ab Initio Study

The Journal of Physical Chemistry ◽

10.1021/j100025a033 ◽

1995 ◽

Vol 99 (25) ◽

pp. 10285-10293 ◽

Cited By ~ 45

Author(s):

Ludmila Kubelkova ◽

Josef Kotrla ◽

Jan Florian

Keyword(s):

Ab Initio ◽

Interaction Energy ◽

Ion Pair ◽

Ab Initio Study ◽

Surface Complexes

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ab initio Study on the π-π Stacking and Halogen Interaction in Chlorobenzene Systems in Comparison to Chloro Substituted Ethenes

Asian Journal of Chemistry ◽

10.14233/ajchem.2021.23006 ◽

2021 ◽

Vol 33 (2) ◽

pp. 338-344

Author(s):

Shruti Sharma ◽

Benzir Ahmed ◽

Madhab Upadhyaya ◽

Mrinal Jyoti Bezbaruah ◽

Ibrahim Ali ◽

...

Keyword(s):

Ab Initio ◽

Interaction Energy ◽

Dihedral Angle ◽

Stacking Interactions ◽

Ab Initio Study ◽

Negative Interaction ◽

Stable Conformation ◽

Π Stacking ◽

Π Stacking Interaction ◽

Systems Studies

This study emphasizes on the π-π stacking and halogen interaction among chlorobenzene in comparison to the interactions in chloro substituted ethene systems. Studies of the stacked chlorobenzene systems, reveal that the π-π stacking interactions energy of the staggered conformation (dihedral angle 120º) gives much more stable stacked model than that of others. We have also studied the variation of π-π stacking interaction in chloro substituted ethene systems (monochloroethene, dichloroethene, trichloroethene and tetrachloroethene) to compare the change in interaction energy values. Among all the chloro substituted ethene systems, stacked tetrachloroethene monomer gives more stable conformation with more negative interaction energy value.

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