The importance of hydrogen bond in a new hybrids compound

Organic inorganic compounds constitute a vast family of hybrid materials of considerable technological importance. Indeed, due to the nature (molecular, ionic, hydrogen bonding, etc...) of organic and inorganic components, many combinations may be achieved to elaborate suitable materials, so as to exhibit some interesting crystal structure and some special properties in several areas, such as nonlinear optical (NLO), magnetism, luminescence, photography and drug delivery, etc [1]. Moreover, hydrogen bonding is of intense interest because of their widespread occurrence in biological systems. So, it is very helpful to search simple molecules allowing to understanding the configuration and the function of some complex molecules. The hybrid compounds are rich in H-bonds and they could be used to this effect because of their potential importance in constructing sophisticated assemblies from discrete ionic or molecular building blocks due to its strength and directionality [2]. In order to enrich the varieties in such kinds of hybrid materials and to investigate the influence of hydrogen bonds on the on the structural features, they have synthesized a new compound, This kind of hydrogen bonding appears in the active sites of several biological systems and is observed in similar previously studied hybrid compounds [3, 4, 5].The combination of the organique matrix and the mineral anions allowed us to obtain original structures [6,7]. Our current domain of research consists the study of the hydrogen connections in a series of hybrids compound, To do it, we are going to use the potentialities which offers the ADF software (Amsterdam Density Functional ) to study this type chap of compounds under solid (determination of gaps, level of fermi etc……).

A DFT-D4 investigation of the complexation phenomenon between pentachlorophenol and β-cyclodextrin

Density functional theory (DFT) calculations based on the BLYP-D4 and PBEh-3c composite methods were performed for investigating the encapsulation mode of pentachlorophenol (PCP) inside the cavity of β-cyclodextrin (β-CD). Different quantum chemical parameters such as HOMO, LUMO, and HOMO–LUMO gap were calculated. Complexation energies were computed at the molecular level to provide insight into the inclusion of PCP inside the β-CD cavity. The Independent gradient model (IGM) approach was applied to characterize the non-covalent interactions that occurred during the complex (PCP@β-CD) formation. Two modes of inclusion were considered in this work (modes A and B). Calculated complexation energies as well as the changes in enthalpy, entropy, and free Gibbs energy exhibit negative values for both modes A and B, indicating a thermodynamically favorable process. Weak Van der Waals interactions and one strong intermolecular hydrogen bond act as the main driving forces behind the stabilization of the formed most stable complex. This study was carried out to explore the potential use of the β-CD as a host macrocycle for sensing and capturing pentachlorophenol

DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit[7]uril: Energetic, Structural and Biosensing Properties

The host–guest interactions of cucurbit[7]uril (CB[7]) as host and amphetamine (AMP), methamphetamine (MET) and their enantiomeric forms (S-form and R-form) as guests were computationally investigated using density functional theory calculations with the recent D4 atomic-charge dependent dispersion corrections. The analysis of energetic, structural and electronic properties with the aid of frontier molecular orbital analysis, charge decomposition analysis (CDA), extended charge decomposition analysis (ECDA) and independent gradient model (IGM) approach allowed to characterize the host–guest interactions in the studied systems. Energetic results indicate the formation of stable non-covalent complexes where R-AMP@CB[7] and S-AMP@CB[7] are more stable thermodynamically than R-MET@CB[7] and S-MET@CB[7] in gas phase while the reverse is true in water solvent. Based on structural analysis, a recognition mechanism is proposed, which suggests that the synergistic effect of van der Waals forces, ion–dipole interactions, intermolecular charge transfer interactions and intermolecular hydrogen bonding is responsible for the stabilization of the complexes. The geometries of the complexes obtained theoretically are in good agreement with the X-ray experimental structures and indicate that the phenyl ring of amphetamine and methamphetamine is deeply buried into the cavity of CB[7] through hydrophobic interactions while the ammonium group remains outside the cavity to establish hydrogen bonds with the portal oxygen atoms of CB[7]

Abstracts of 1st International Conference on Computational & Applied Physics

This book contains the abstracts of the papers presented at the International Conference on Computational & Applied Physics (ICCAP’2021) Organized by the Surfaces, Interfaces and Thin Films Laboratory (LASICOM), Department of Physics, Faculty of Science, University Saad Dahleb Blida 1, Algeria, held on 26–28 September 2021. The Conference had a variety of Plenary Lectures, Oral sessions, and E-Poster Presentations. Conference Title: 1st International Conference on Computational & Applied PhysicsConference Acronym: ICCAP’2021Conference Date: 26–28 September 2021Conference Location: Online (Virtual Conference)Conference Organizer: Surfaces, Interfaces, and Thin Films Laboratory (LASICOM), Department of Physics, Faculty of Science, University Saad Dahleb Blida 1, Algeria