AMHB: Anti(aromaticity) Modulated Hydrogen Bonding
محل انتشار: بیست و ششمین سمینار شیمی آلی ایران
سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 412
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شناسه ملی سند علمی:
ISOC26_014
تاریخ نمایه سازی: 2 شهریور 1398
چکیده مقاله:
Aromaticity and H-bonding are common features of many heterocycles from DNA basepairs to ligands binding proteins. Despite being known as separate bonding concepts for morethan a century, their interplay has been underappreciated. An in-silico survey on a wide rangeof aromatic and antiaromatic heterocycles capable of H-bonding shows a uniform pattern fortheir interplay: H-bonding interactions that enhance aromaticity or relieve antiaromaticity arefortified, whereas those that intensify antiaromaticity or disrupt aromaticity are weakened,relative to analogs lacking full π-circuits . Attribution of these energetic to (anti)aromaticityis supported by the calculated changes of dissected nucleus-independent chemical shift(NICS(1)zz: a computable index of (anti)aromaticity). Furthermore, experimental measurementsshow that the effect remains significant in solution phase, and provide energetic, magnetic,and geometric evidence for AMHB.
نویسندگان
Tayeb Kakeshpour
Department of Chemistry, Michigan State University, USA