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Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding

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journal contribution
posted on 2016-01-25, 00:00 authored by Sunil K. Rai, Praveen Singh, Ranjeet Kumar, Ashish K. Tewari, Jiří Hostaš, Ramachandran Gnanasekaran, Pavel Hobza
This is the first report on the folding phenomenon of pyridazinone and triazinone dimers (15) bridged through an alkyl chain. Among them, direct evidence of conformational preference of 1, 2, and 5 was obtained through single crystal X-ray structures. However, prevalence of folded conformations was analyzed through theoretical investigation.