化学
结构异构体
构象异构
取代基
多塔
量子化学
核磁共振波谱
螯合作用
戒指(化学)
立体化学
结晶学
计算化学
分子
有机化学
作者
Yong Sok Lee,Robert D. O’Connor,Olga Vasalatiy
标识
DOI:10.1002/ejic.202300439
摘要
Abstract A combination of NMR studies and quantum chemical calculations were employed to investigate the structure and energetics of Zr 4+ chelates of pNO 2 Bn‐DOTA. We have demonstrated that two discrete regioisomeric chelates are generated during the complex formation. The nitrobenzyl substituent can adopt either an equatorial corner or side position on the macrocyclic ring. These regioisomers are incapable of interconversion and were isolated by HPLC. The corner isomer is more stable than the side, and the SAP conformer of both regioisomers is energetically more favorable than the corresponding TSAP conformer.
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