Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 36(21), p. 19879-19889, 2019
DOI: 10.1039/c9cp03209f
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The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs
Journal article published in 2019 by
María Mar Quesada-Moreno 
,
Juan Ramón Avilés-Moreno ,
Juan Jesús López-González ,
F.-C.-O. Javier Zúñiga ,
Dolores Santa María ,
Rosa M. Claramunt ,
Felipe Reviriego ,
Ibon Alkorta ,
José Elguero
,
Juan Ramón Avilés-Moreno ,
Juan Jesús López-González ,
F.-C.-O. Javier Zúñiga ,
Dolores Santa María ,
Rosa M. Claramunt ,
Felipe Reviriego ,
Ibon Alkorta ,
José Elguero
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Abstract
4aα (chiral) and 4aβ (achiral) polymorphs of 1H-benzotriazole are studied by X-ray crystallography, SSNMR, IR, Raman, VCD, and quantum chemical calculations. The absolute configuration of the supramolecular structure of 4aα polymorph is determined.