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

0459010 - ÚOCHB 2017 RIV US eng J - Článek v odborném periodiku
Rai, S. K. - Singh, P. - Kumar, R. - Tewari, A. K. - Hostaš, Jiří - Gnanasekaran, Ramachandran - Hobza, Pavel
Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding.
Crystal Growth & Design. Roč. 16, č. 3 (2016), s. 1176-1180. ISSN 1528-7483. E-ISSN 1528-7505
Grant CEP: GA ČR GBP208/12/G016
Institucionální podpora: RVO:61388963
Klíčová slova: Leonard linker compounds * central bond length * crystallographic evidence
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.055, rok: 2016

This is the first report on the folding phenomenon of pyridazinone and triazinone dimers (1-5) 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.
Trvalý link: http://hdl.handle.net/11104/0259210