Donor-Acceptor Electron Transfers and Bonding Performance of Cyclopentadienyl and Cyclo-P5 Middle Decks in (Cpfecp’)Ml3, (Cpfep5)Ml3, (Cpfecp')Fecb and (Cpfep5)Fecb (Ml3 = Cr(Co)3, Mo(Co)3, Crbz, Mncp, Mobz) Triple-Decker Complexes: Nbo and Energy Decomposition Analyses

Mecheri, Sabri; Zouchoune, Bachir

doi:10.2139/ssrn.4374939

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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-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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