Factors contributing to halogen bond strength and stretch or contraction of internal covalent bond
Mariusz MichalczykFaculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370, Wrocław, PolandBeata KiziorFaculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370, Wrocław, PolandWiktor ZierkiewiczFaculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370, Wrocław, PolandSteve ScheinerDepartment of Chemistry and Biochemistry, Utah State University Logan, Utah, 84322-0300, USA
2023en
ABI
Аннотация
lone pair into the σ*(TX) antibonding orbital tends to elongate the covalent TX bond, and this force is largest for the heavier X and T atoms. On the other hand, the contraction of this bond deepens the σ-hole at the X atom, which would enhance both the electrostatic component and the full interaction energy. This bond-shortening effect is greatest for the lighter X atoms. The combination of these two opposing forces leaves the T-X bond contracting for X = Cl and Br, but lengthening for I.
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