Molecular Dynamics Studies of Aromatic Guests in Three Isostructural Inclusion Compounds with Molecular Boron–Nitrogen Hosts

Eva Cecilia Vargas-Olvera; Frank José Salas-Sánchez; Abraham Colin-Molina; Salvador Pérez-Estrada; Braulio Rodríguez-Molina; José Alejandre; Gonzalo Campillo-Alvarado; Leonard R MacGillivray; Herbert Höpfl

doi:10.1021/acs.cgd.1c01140

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Molecular Dynamics Studies of Aromatic Guests in Three Isostructural Inclusion Compounds with Molecular Boron–Nitrogen Hosts

Journal article

Peer reviewed

Molecular Dynamics Studies of Aromatic Guests in Three Isostructural Inclusion Compounds with Molecular Boron–Nitrogen Hosts

Eva Cecilia Vargas-Olvera, Frank José Salas-Sánchez, Abraham Colin-Molina, Salvador Pérez-Estrada, Braulio Rodríguez-Molina, José Alejandre, Gonzalo Campillo-Alvarado, Leonard R MacGillivray and Herbert Höpfl

Crystal growth & design, Vol.22(1), pp.570-584

01/05/2022

DOI: 10.1021/acs.cgd.1c01140

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Abstract

The dynamics of three guests: benzene (ben), naphthalene (nap), and xylene (xyl) included in the isostructural cavities of tetrameric [(2fbe)2(bpy)⊃guest]4 cages were examined using single-crystal X-ray diffraction, thermogravimetric analysis, variable-temperature solid-state 2H NMR spectroscopy, and molecular dynamics simulations. The inclusion compounds were selected from a series of boron–nitrogen host adducts assembled in a 2:1 stoichiometric ratio from the catechol ester of 2,4-difluorophenylboronic acid (2fbe) and 4,4′-bipyridine (bpy) in the presence of aromatic guests. The dynamic characterization studies revealed that ben is highly mobile with fast in-plane jumps around the C 6-axis above T = 150 K, with a calculated activation energy, E a, of 4.9 kJ mol–1. Surprisingly, the larger guest nap experiences 180° jumps above 296 K. On the contrary, xyl guests can only experience 120° in-plane jumps at temperatures close to the decomposition point because the methyl groups act as effective stoppers.

Details

Title: Subtitle: Molecular Dynamics Studies of Aromatic Guests in Three Isostructural Inclusion Compounds with Molecular Boron–Nitrogen Hosts
Creators: Eva Cecilia Vargas-Olvera - Centro de Investigaciones Químicas, Instituto de Investigación en Ciencias Básicas y Aplicadas
Frank José Salas-Sánchez - Centro de Investigaciones Químicas, Instituto de Investigación en Ciencias Básicas y Aplicadas
Abraham Colin-Molina - Instituto de Química
Salvador Pérez-Estrada - Área Académica de Química
Braulio Rodríguez-Molina - Instituto de Química
José Alejandre - Universidad Autónoma Metropolitana-Iztapalapa
Gonzalo Campillo-Alvarado - Department of Chemistry
Leonard R MacGillivray - Department of Chemistry
Herbert Höpfl - Centro de Investigaciones Químicas, Instituto de Investigación en Ciencias Básicas y Aplicadas
Resource Type: Journal article
Publication Details: Crystal growth & design, Vol.22(1), pp.570-584
Publisher: American Chemical Society
DOI: 10.1021/acs.cgd.1c01140
ISSN: 1528-7483
eISSN: 1528-7505
Grant note: DOI: 10.13039/100010096, name: Secretar??a de Educaci??n P??blica; DOI: 10.13039/501100006087, name: Direcci??n General de Asuntos del Personal Acad??mico, Universidad Nacional Aut??noma de M??xico, award: PAPIIT IN209119; DOI: 10.13039/501100003141, name: Consejo Nacional de Ciencia y Tecnolog??a, award: 1715644, 229929, 281251
Language: English
Date published: 01/05/2022
Academic Unit: Pharmaceutical Sciences and Experimental Therapeutics; Chemistry
Record Identifier: 9984216585302771

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