Chalcogen Noncovalent Interactions between Diazines and Sulfur Oxides in Supramolecular Circular Chains DOI Open Access
Emna Rahali, Zahra Noori, Youssef Arfaoui

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(13), P. 7497 - 7497

Published: July 8, 2024

The noncovalent chalcogen interaction between SO2/SO3 and diazines was studied through a dispersion-corrected DFT Kohn-Sham molecular orbital together with quantitative energy decomposition analyses. For this, supramolecular circular chains of up to 12 molecules were built the aim checking capability diazine detect compounds within atmosphere. Trends in energies increasing number are mainly determined by Pauli steric repulsion involved these σ-hole/π-hole interactions. But more importantly, despite assumed electrostatic nature interactions, covalent component also plays determinant role its strength bonds. Noticeably, π-hole interactions supported charge transfer from molecules. Interaction complexes not only S···N bond lengths but attractive determine trends. These results should allow us establish fundamental characteristics bonding based on nature, which is relevance for capture sulfur oxides.

Language: Английский

Te⋯I secondary-bonding interactions in crystals containing tellurium(ii), tellurium(iv) and iodide atoms: supramolecular aggregation patterns, nature of the non-covalent interactions and energy considerations DOI
Rosa M. Gomila, Antonio Frontera, Edward R. T. Tiekink

et al.

CrystEngComm, Journal Year: 2024, Volume and Issue: 26(21), P. 2784 - 2795

Published: Jan. 1, 2024

The importance of σ-hole bonding is emphasised in a series mixed tellurium( ii )/tellurium( iv )/iodide crystals.

Language: Английский

Citations

3
Unveiling the Nature and Strength of Selenium-Centered Chalcogen Bonds in Binary Complexes of SeO2 with Oxygen-/Sulfur-Containing Lewis Bases: Insights from Theoretical Calculations DOI Open Access
Tao Lu,

Renhua Chen,

Qingyu Liu

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(11), P. 5609 - 5609

Published: May 21, 2024

Among various non-covalent interactions, selenium-centered chalcogen bonds (SeChBs) have garnered considerable attention in recent years as a result of their important contributions to crystal engineering, organocatalysis, molecular recognition, materials science, and biological systems. Herein, we systematically investigated π-hole-type Se

Language: Английский

Citations

1
Unraveling the Strength and Nature of Se∙∙∙O Chalcogen Bonds: A Comparative Study of SeF2 and SeF4 Interactions with Oxygen-Bearing Lewis Bases DOI Creative Commons

Renhua Chen,

Fengying Lei,

Dingfeng Jin

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(23), P. 5739 - 5739

Published: Dec. 5, 2024

Chalcogen bonds (ChBs) involving selenium have attracted substantial scholarly interest in past years owing to their fundamental roles various chemical and biological fields. However, the effect of valency state electron-deficient atom on characteristics such ChBs remains unexplored. Herein, we comparatively studied σ-hole-type Se∙∙∙O between SeF

Language: Английский

Citations

0
Chalcogen Noncovalent Interactions between Diazines and Sulfur Oxides in Supramolecular Circular Chains DOI Open Access
Emna Rahali, Zahra Noori, Youssef Arfaoui

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(13), P. 7497 - 7497

Published: July 8, 2024

The noncovalent chalcogen interaction between SO2/SO3 and diazines was studied through a dispersion-corrected DFT Kohn-Sham molecular orbital together with quantitative energy decomposition analyses. For this, supramolecular circular chains of up to 12 molecules were built the aim checking capability diazine detect compounds within atmosphere. Trends in energies increasing number are mainly determined by Pauli steric repulsion involved these σ-hole/π-hole interactions. But more importantly, despite assumed electrostatic nature interactions, covalent component also plays determinant role its strength bonds. Noticeably, π-hole interactions supported charge transfer from molecules. Interaction complexes not only S···N bond lengths but attractive determine trends. These results should allow us establish fundamental characteristics bonding based on nature, which is relevance for capture sulfur oxides.

Language: Английский

Citations

0