Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers

Khireche, Moncef; Zouchoune, Bachir; Ferhati, A.; Nemdili, Hacene; Zerizer, Mohamed Amine

doi:10.1007/s00214-021-02802-4

Cited by 13 publications

(5 citation statements)

References 84 publications

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“…The isosurface depicted in Figure 8 exhibits a hydrogen bond, as denoted by a blue disk, with a magnitude of 0.1 eV. Energy decomposition analysis (EDA) of non-covalent interaction in TCF@β-CD The Morokuma-Ziegler energy decomposition analysis (EDA) largely used recently [62][63][64][65][66][67][68][69][70][71] was applied to provide a deep insight into the weak interactions of the inclusion complex. The decomposition of the total energetic contribution is listed in Table 3.…”

Section: Igmh Study Of Non-covalent Interaction In Tcf@β-cdmentioning

confidence: 99%

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

Chekkal,

Naili,

Benaissa

et al. 2024

Struct Chem

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The current investigation uses the Density Functional Theory (DFT) with the M06-2X functional and 6-31G (d, p) basis set to examine the interaction between trichlorfon (TCF) and the cavity of βcyclodextrin (β-CD). The primary objective of our study is to gain an insight into the molecular characteristics of this interaction by analyzing quantum parameters such as the HOMO-LUMO gap, the HOMO and the LUMO. Two potential encapsulation modes, designated as A and B models, were identified for TCF. The thermodynamic assessments including complexation energies and alterations in enthalpy, entropy, and Gibbs free energy indicate a stable and advantageous encapsulation procedure. The Independent Gradient Model (IGMH) provides insights into the noncovalent interactions in developing the TCF@β-CD complex. The observed stability can be mainly attributed to a significant intermolecular hydrogen bond emphasized by the NBO and EDA and weak van der Waals forces. The results of our study indicate that β-CD as macrocycle has the potential to be a suitable trap for trichlorfon.

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Section: Igmh Study Of Non-covalent Interaction In Tcf@β-cdmentioning

confidence: 99%

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

Chekkal,

Naili,

Benaissa

et al. 2024

Struct Chem

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Section: Igmh Study Of Non-covalent Interaction In Tcf@β-cdmentioning

confidence: 99%

A Proposed process for Trichlorfon and β-Cyclodextrin Inclusion complexation by DFT investigation

Chekkal,

Naili,

Benaissa

et al. 2023

Preprint

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The current investigation uses the Density Functional Theory (DFT) with the M06-2X functional and 6-31G (d, p) basis set to examine the interaction between trichlorfon (TCF) and the cavity of β-cyclodextrin (β-CD). The primary objective of our study is to gain an insight into the molecular characteristics of this interaction by analyzing quantum parameters such as the HOMO-LUMO gap, the HOMO and the LUMO. Two potential encapsulation modes, designated as A and B models, were identified for TCF. The thermodynamic assessments including complexation energies and alterations in enthalpy, entropy, and Gibbs free energy indicate a stable and advantageous encapsulation procedure. The Independent Gradient Model (IGMH) provides insights into the non-covalent interactions in developing the TCF@β-CD complex. The observed stability can be mainly attributed to a significant intermolecular hydrogen bond emphasized by the NBO and EDA and weak van der Waals forces. The results of our study indicate that β-CD as macrocycle has the potential to be a suitable trap for trichlorfon.

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“…A recent comparison study by Li and Lu on energy component analyses for metal complexes has shown that both ETS-NOCV and NEDA yield similar results. Metal ion–ligand binding energies are decomposed into five different potential energy terms, namely, electrostaticES, polarizationPOL, exchange correlationXC, charge transfer–CT, and deformation–DEF, by NEDA. ,− …”

Section: Computational Detailsmentioning

confidence: 99%

“…Metal ion–ligand binding energies are decomposed into five different potential energy terms, namely, electrostatic—ES, polarization—POL, exchange correlation—XC, charge transfer–CT, and deformation–DEF, by NEDA. 27 , 31 − 33 …”

Section: Computational Detailsmentioning

confidence: 99%

Computational Study on the Nature of Bonding between Silver Ions and Nitrogen Ligands

2022

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In this paper, the nature of silver ion−nitrogen atom bonding in the complexation with ammonia, azomethine, pyridine, and hydrogen cyanide from one to four coordinations is studied at the B97-1 level of density functional theory. The results indicate that the two-coordinated complex of the silver ion with different nitrogen ligands representing sp, sp 2 , and sp 3 orbital hybridizations is the most stable form having the shortest Ag + −N bond distance, highest vibrational frequencies, largest bond order, and favorable Gibbs free energy of formation. Natural bond orbital analyses further show that σ-donation from the nitrogen lone pair to the silver empty 5s orbital is dominant in the dative metal−ligand bonding character with N−sp 3 having the largest contribution among the different N atomic orbital hybridizations. Natural energy decomposition analyses further show that the two-coordinated complexes have enhanced electrostatic interaction and charge transfer energies over other coordination types leading them to be more stable. For this reason, the two-coordinated complexes would be a better representation for studying bonding and interaction in silver ion complexes.

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Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers

Cited by 13 publications

References 84 publications

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

A Proposed process for Trichlorfon and β-Cyclodextrin Inclusion complexation by DFT investigation

Computational Study on the Nature of Bonding between Silver Ions and Nitrogen Ligands

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