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Computational study of aromaticity, 1H NMR spectra and intermolecular interactions of twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives

Gleb Baryshnikov, Rashid R. Valiev, Qizhao Li, Chengjie Li, Yongshu Xie, Hans Ågren
2019 Physical Chemistry, Chemical Physics - PCCP  

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The recently synthesized twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives have been studied computationally. Gauge-including magnetically induced current calculations predict a global nonaromatic character of the initial thia-norhexaphyrin due...
doi:10.1039/c9cp04819g fatcat:q2gmrdp6obgklhthjkh5j4wukq
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Gleb Baryshnikov, Rashid R. Valiev, Qizhao Li, Chengjie Li, Yongshu Xie, Hans Ågren. "Computational study of aromaticity, 1H NMR spectra and intermolecular interactions of twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives." Physical Chemistry, Chemical Physics - PCCP 21.45 (2019)