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

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.

Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid–water complex

2017 ◽  
Vol 19 (6) ◽  
pp. 4440-4446 ◽  
Author(s):  
Elijah G. Schnitzler ◽  
Nathan A. Seifert ◽  
Supriya Ghosh ◽  
Javix Thomas ◽  
Yunjie Xu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Pyruvic Acid ◽  
Acid Water ◽  
Keto Acid ◽  
Ab Initio Study ◽  
Water Complex ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions analysis of hydrogen bonding in the pyruvic acid water complex.

scholarly journals Strength of the [Z–I···Hal]− and [Z–Hal···I]− Halogen Bonds: Electron Density Properties and Halogen Bond Length as Estimators of Interaction Energy

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 2083
Author(s):  
Maxim L. Kuznetsov
Keyword(s):  
Bond Length ◽  
Interaction Energy ◽  
Electron Density ◽  
Halogen Bond ◽  
Bond Critical Point ◽  
Halogen Bonds ◽  
Curvature Potential ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Bond energy is the main characteristic of chemical bonds in general and of non-covalent interactions in particular. Simple methods of express estimates of the interaction energy, Eint, using relationships between Eint and a property which is easily accessible from experiment is of great importance for the characterization of non-covalent interactions. In this work, practically important relationships between Eint and electron density, its Laplacian, curvature, potential, kinetic, and total energy densities at the bond critical point as well as bond length were derived for the structures of the [Z–I···Hal]– and [Z–Hal···I]– types bearing halogen bonds and involving iodine as interacting atom(s) (totally 412 structures). The mean absolute deviations for the correlations found were 2.06–4.76 kcal/mol.

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.

Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

2020 ◽  
Vol 22 (30) ◽  
pp. 17171-17180 ◽  
Author(s):  
Lúcio Renan Vieira ◽  
Sandro Francisco de Brito ◽  
Mateus Rodrigues Barbosa ◽  
Thiago Oliveira Lopes ◽  
Daniel Francisco Scalabrini Machado ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Noble Gases ◽  
Van Der Waals ◽  
Reliable Information ◽  
Van Der Waals Complexes ◽  
Non Covalent Interactions ◽  
Energy Surfaces ◽  
Covalent Interactions

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes.

Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study

2015 ◽  
Vol 93 (6) ◽  
pp. 626-631
Author(s):  
Zahra Fallah Ebrahimi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally
Keyword(s):  
Hydrogen Bond ◽  
Comparative Study ◽  
Ab Initio ◽  
Halogen Bond ◽  
Cooperative Interaction ◽  
Ab Initio Study ◽  
Absolute Value ◽  
Lithium Bond ◽  
Cooperative Energy

A comparative ab initio study is performed to investigate the cooperativity between the N···H hydrogen bond and the N···Y interactions in XCN···HCN···YCN complexes, where X = H, F, and Y = H, Li, F, Cl, and Br. To understand the properties of the systems better, the corresponding dimers are also studied. It is found that the lithium bond has a larger influence on the hydrogen bond than vice versa. The shortening of the N···H distances in the trimers is dependent on the strength of the H···Y interactions and they become larger in the order lithium bond > hydrogen bond > halogen bond. The estimated values of cooperative energy Ecoop are all negative with much larger Ecoop in absolute value for the systems including lithium.

scholarly journals Non-covalent interactions of uranyl complexes: a theoretical study

2018 ◽  
Vol 20 (22) ◽  
pp. 15380-15388 ◽  
Author(s):  
James A. Platts ◽  
Robert J. Baker
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Halogen Bonding ◽  
Uranyl Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Ab initio and DFT data quantify the ability of model uranyl complexes to engage in hydrogen- and halogen-bonding, quantifying the weakness of U–Oyl as an acceptor but the strength of equatorial OH2 as a donor.

scholarly journals Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

A new unconventional halogen bond CX···HM between HCCX (X = Cl and Br) and HMH (M = Be and Mg): An ab initio study

2009 ◽  
pp. n/a-n/a ◽  
Author(s):  
Qing-Zhong Li ◽  
Xu Dong ◽  
Bo Jing ◽  
Wen-Zuo Li ◽  
Jian-Bo Cheng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Halogen Bond ◽  
Ab Initio Study

scholarly journals Three Types Halogen Bond Interaction Studied Between Pyrazine And XF

2021 ◽  
Author(s):  
Junyong Wu ◽  
Hua Yan ◽  
Hao Chen ◽  
Yanxian Jin ◽  
Aiguo Zhong ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Conceptual Dft ◽  
Electrostatic Energy ◽  
Dispersion Energy ◽  
Aim Theory ◽  
Bond Interaction ◽  
New Type

Abstract Except σ-type and π-type halogen bond, a new type of the parallel halogen bond interactions between pyrazine (C4H4N2) and XF (X=F,Cl,Br and I) have been discovered at the MP2/aug-cc-pVTZ level. Through comparing the calculated interaction energy,we can know that the π-type halogen bonding interactions are weaker than the corresponding σ-type halogen bonding interactions, and parallel halogen-bond interactions are weaker than the corresponding π-type halogen bonding interactions in C4H4N2-XF complexes. SAPT analysis shows that the electrostatic energy are the major source of the attraction for the σ-type halogen bonding interactions while the parallel halogen-bond interactions are mainly dispersion energy. For the π-type halogen bonding interactions in C4H4N2-XF(X=F and Cl) complexes, electrostatic energy are the major source of the attraction, while in C4H4N2-XF(X=Br and I) complexes the electrostatic term, induction and dispersion play equally important role in the total attractive interaction.NBO analysis, AIM theory and Conceptual DFT are also be utilized.

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