卤键
极性效应
化学
苯
卤素
接受者
炔烃
电子受体
光化学
有机化学
烷基
催化作用
凝聚态物理
物理
作者
Daniel P. Devore,Thomas Ellington,Kevin L. Shuford
标识
DOI:10.1002/cphc.202400607
摘要
Throughout the halogen bonding literature, electron withdrawing groups are relied upon heavily for tuning the in‐ teraction strength between the halogen bond donor and acceptor; however, the interplay of electronic effects associated with various substituents is less of a focus. This work utilizes computational techniques to study the degree of σ‐ and π‐ electron donating/accepting character of electron withdrawing groups in a prescribed set of halo‐alkyne, halo‐benzene, and halo‐ethynyl benzene halogen bond donors. We examine how these factors affect the σ‐hole magnitude of the donors as well as the binding strength of the corresponding complexes with an ammonia acceptor. Statistical analyses aid the interpretation of how these substituents influence the properties of the halogen bond donors and complexes, and show that the electron withdrawing groups that are both σ‐ and π‐electron accepting form the strongest halogen bond complexes.
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