Donor-acceptor electron transfers and bonding performance of cyclopentadienyl and cyclo-P5 middle decks in (CpFeE5)ML3 and (CpFeE5)FeCb (E5 = Cp, P5 and ML3 = Cr(CO)3, Mo(CO)3, CrBz, MnCp, MoBz) triple-decker complexes: Bonding and energy decomposition analysis

Mecheri, Sabri; Zouchoune, Bachir

doi:10.1016/j.poly.2023.116586

Cited by 3 publications

(1 citation statement)

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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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