Exploring influence of fluorine substitution on the strength and nature of halogen bond between iodobenzene and hydrogen cyanide was written by Naghani, Farhad Fereydooni;Emamian, Saeedreza;Zare, Karim. And the article was included in Journal of Physical Organic Chemistry in 2021.Safety of 1,2-Difluoro-3-iodobenzene This article mentions the following:
In the present study, the intermol. I … N halogen bond (XB) interaction between iodobenzene (IBZ) and its fluorinated derivatives (as Lewis acids LA 1 through LA 20) with HCN (as Lewis base LB) is theor. explored to shed light on the electronic nature and strength of the mentioned non-covalent interaction (NCI). The hydrogen atoms of Ph ring in IBZ were substituted by fluorine atom to probe different impacts of this atom. Such a substitution is paid attention from the number as well as the position of fluorine atoms points of view. Our analyses reveal that this XB interaction whose interaction energy spans a narrow range between 1.0 and 3.0 kcal·mol-1 should be classified as a weak NCI. The symmetry-adapted perturbation theory (SAPT) anal. evidences that the I … N XB in the investigated binary complexes (BCs) is mainly dominated by electrostatic and dispersion interactions, and, in the meantime, induction interactions can safely be ignored. Among the many I … N XB descriptors, Vs,max, which corresponds to the most pos. value of electrostatic potential computed for the iodine atom in LAs, plays a key role. Indeed, such an easily and rapidly computable quantity (Vs,max) allows a sufficiently accurate prediction of interaction energy together with SAPT-derived components anal. to become feasible by a simple inclusion of Vs,max value within the numerous explored estimators. Although the strength of I … N XB interaction in the studied BCs is increased by an increase in the number of fluorine substituent, the position of fluorine atom cannot significantly alter the strength of the mentioned interaction. In the experiment, the researchers used many compounds, for example, 1,2-Difluoro-3-iodobenzene (cas: 64248-57-3Safety of 1,2-Difluoro-3-iodobenzene).
1,2-Difluoro-3-iodobenzene (cas: 64248-57-3) belongs to iodide derivatives. Organoiodine compounds occur widely in organic chemistry, but are relatively rare in nature. In the chemical industry, alkyl iodides serve as excellent alkylating agents and, specifically, methyl iodide is used as a methylating agent in the synthesis of various pharmaceutical drugs.Safety of 1,2-Difluoro-3-iodobenzene
Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com