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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol: crystal structure, Hirshfeld surface analysis and computational chemistry study

Texto completo
Autor(es):
Caracelli, Ignez [1] ; Zukerman-Schpector, Julio [2] ; Schvvab, Ricardo S. [2] ; da Silva, Everton M. [2] ; Jotani, Mukesh M. [3] ; Tiekink, Edward R. T. [4]
Número total de Autores: 6
Afiliação do(s) autor(es):
[1] Univ Fed Sao Carlos, Dept Fis, BR-13565905 Sao Carlos, SP - Brazil
[2] Univ Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP - Brazil
[3] Bhavans Sheth RA Coll Sci, Dept Phys, Ahmadabad 380001, Gujarat - India
[4] Sunway Univ, Res Ctr Crystalline Mat, Sch Sci & Technol, Bandar Sunway 47500, Selangor Darul - Malaysia
Número total de Afiliações: 4
Tipo de documento: Artigo Científico
Fonte: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS; v. 75, n. 8, p. 1232+, AUG 2019.
Citações Web of Science: 0
Resumo

The di-substituted acetylene residue in the title compound, C11H11NO3, is capped at either end by di-methylhydroxy and 4-nitrobenzene groups; the nitro substituent is close to co-planar with the ring to which it is attached {[}dihedral angle = 9.4 (3)degrees]. The most prominent feature of the molecular packing is the formation, via hydroxy-O-H center dot center dot center dot O(hydroxy) hydrogen bonds, of hexameric clusters about a site of symmetry (3) over bar. The aggregates are sustained by 12-membered [center dot center dot center dot OH](6) synthons and have the shape of a flattened chair. The clusters are connected into a three-dimensional architecture by benzene-C-H center dot center dot center dot O(nitro) interactions, involving both nitro-O atoms. The aforementioned interactions are readily identified in the calculated Hirshfeld surface. Computational chemistry indicates there is a significant energy, primarily electrostatic in nature, associated with the hydroxy-O-H center dot center dot center dot O(hydroxy) hydrogen bonds. Dispersion forces are more important in the other identified but, weaker intermolecular contacts. (AU)

Processo FAPESP: 14/50249-8 - Green chemistry: sustainable synthetic methods employing benign solvents, safer reagents, and bio-renewable feedstock
Beneficiário:Arlene Gonçalves Corrêa
Linha de fomento: Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia
Processo FAPESP: 13/06558-3 - Catálise metálica assimétrica: preparação de alcoóis quirais e seus derivados a partir de reagentes orgânicos de zinco poli-funcionalizados e aplicação de novos ligantes quirais suportados em nanopartículas magnéticas
Beneficiário:Ricardo Samuel Schwab
Linha de fomento: Auxílio à Pesquisa - Regular