σ‐Hole intermolecular interactions between carbon oxides and dihalogens: Ab‐initio investigations

Abstract

Recently, halogen bonding (XB) has received increased attention as a new type of non‐covalent interaction widely present in nature. In this work, quantum chemical calculations at DFT level have been carried out to investigate halogen bonding interactions between COn(n = 1 or 2) and dihalogen molecules XY (X = F, Cl, Br, I and Y = Cl, Br, I). Highly accurate all‐electron data, estimated by CCSD(T) calculations, were used to benchmark the different levels of computational methods with the objective of finding the best accuracy/computational cost. Molecular electrostatic potential, interaction energy values, charge transfer, UV spectra, and natural bond orbital (NBO) analysis were determined to better understand the nature of the XB interaction. Density of states (DOS) and projected DOS were also computed. Hence, according to these results, the magnitude of the halogen bonding is affected by the halogen polarizability and electronegativity, where for the more polarizable and less electronegative halogen atoms, the σ‐hole is bigger. Furthermore, for the halogen‐bonded complexes involving CO and XY, the OC∙∙∙XY interaction is stronger than the CO∙∙∙XY interaction. Thus, the results presented here can establish fundamental characteristics of halogen bonding in media, which would be very helpful for applying this noncovalent interaction for the sustainable capture of carbon oxides.

Utilizing the Pyrx Program to Conduct in Silico Screening of Polyphenol Compounds as Potential Inhibitors of the Epidermal Growth Factor Receptor (EGFR) in Mango Plants (Mangifera Indica

“…This bond is the strongest intermolecular bond. 22 Hydrogen bonds can occur between intermolecular and intramolecular. The strength of the hydrogen bond is affected by the distance between the bonds formed.…”

Exploring the electron donor–acceptor duality of B3N3 in noncovalent interactions

“…This level of computation has been observed to be appropriate for the analysis of noncovalent interactions. [40][41][42] The Gaussian16 43 software package was employed for geometry optimization and vibrational frequency analysis of all the molecular systems examined in this study. The vibrational frequencies were calculated to verify that the molecular systems reside in energy minima on the potential energy surface, as evidenced by the absence of any imaginary frequencies.…”

A closer look to the bispericyclic transition structure leading to 4 + 2 and 2 + 4 cycloadducts in the endo dimerization of cyclopentadiene

“…For the calculation of Bond Critical Points using the Quantum Theory of Atoms in Molecules, AIMALL software [31] was used.…”

“…The NBO analysis was performed using NBO 3.0 software [30] included in the Gaussian Package. For the calculation of Bond Critical Points using the Quantum Theory of Atoms in Molecules, AIMALL software [31] was used.…”