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  Synthesis, structural characterization, and theoretical studies of new pyrazole (E)-2-{[(5-(tert-butyl)-1H-pyrazol-3-yl)imino]methyl}phenol and (E)-2-{[(1-(4-bromophenyl)-3-(tert-butyl)-1H-pyrazol-5-yl]imino]methyl}phenol

Cuenú, F., Restrepo-Acevedo, A., Isabel-Murillo, M., Torres, J. E., Moreno-Fuquen, R., Abonia, R., et al. (2019). Synthesis, structural characterization, and theoretical studies of new pyrazole (E)-2-{[(5-(tert-butyl)-1H-pyrazol-3-yl)imino]methyl}phenol and (E)-2-{[(1-(4-bromophenyl)-3-(tert-butyl)-1H-pyrazol-5-yl]imino]methyl}phenol. Journal of Molecular Structure, 1184(5), 59-71. doi:10.1016/j.molstruc.2019.02.004.

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Cuenú, Fernando1, Author
Restrepo-Acevedo, Andrés1, Author
Isabel-Murillo, María1, Author
Torres, John Eduard1, Author
Moreno-Fuquen, Rodolfo2, Author
Abonia, Rodrigo2, Author
Kennedy, Alan R.3, Author
Tenorio, Juan Carlos4, Author              
Lehmann, Christian W.4, Author              
Affiliations:
1Laboratory of Inorganic Chemistry and Catalysis, Chemistry Program, Universidad del Quindío, Carrera 15, Calle 12 Norte, Armenia, Colombia, ou_persistent22              
2Department of Chemistry, Universidad del Valle, Calle 13 No. 100-00, A.A., 25360, Cali, Colombia, ou_persistent22              
3Department of Pure & Applied Chemistry. University of Strathclyde, 295 Cathedral Street, Glasgow, G1 1XL, Scotland, UK, ou_persistent22              
4Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445625              

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 Abstract: In this paper, theoretical and experimental studies of two new Schiff bases were performed. The (E)-2-{[(5-(tert-butyl)-1H-pyrazol-3-yl)imino]methyl}phenol (3) and (E)-2-{[(1-(4-bromophenyl)-3-(tert-butyl)-1H-pyrazol-5-yl]imino]methyl}phenol (5)compounds were characterized by spectroscopic techniques, (i.e. MS, NMR, FT–IR, UV–vis, and single-crystal X–ray diffraction). The molecular geometry of both compounds in the ground state, vibrational frequencies, and chemical shift were calculated by using the functional density theory method, with B3LYP as functional and 6-31G** as basis set, using the GAUSSIAN 09 program package. With the VEDA 4 program, the vibrational frequencies were allocated in terms of potential energy distribution (PED). In this paper, theoretical and experimental studies of two new Schiff bases were performed. The (E)-2-{[(5-(tert-butyl)-1H-pyrazol-3-yl)imino]methyl}phenol (3) and (E)-2-{[(1-(4-bromophenyl)-3-(tert-butyl)-1H-pyrazol-5-yl]imino]methyl}phenol (5) compounds were characterized by spectroscopic techniques, (i.e. MS, NMR, FT-IR, UV–vis, and single-crystal X-ray diffraction). The molecular geometry of both compounds in the ground state, vibrational frequencies, and chemical shift were calculated by using the functional density theory method, with B3LYP as functional and 6-31G** as basis set, using the GAUSSIAN 09 program package. With the VEDA 4 program, the vibrational frequencies were allocated in terms of potential energy distribution (PED). Molecular stabilities were determined in terms of softness and hardness, and the values were determined from the energies of HOMO and LUMO orbitals. Remarkably, good agreements between the calculated IR, NMR and UV–vis spectra in comparison to those experimental ones, were found.

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Language(s): eng - English
 Dates: 2018-12-302019-02-032019-02-072019-05-15
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.molstruc.2019.02.004
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Title: Journal of Molecular Structure
  Abbreviation : J. Mol. Struc.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 1184 (5) Sequence Number: - Start / End Page: 59 - 71 Identifier: ISSN: 0022-2860
CoNE: https://pure.mpg.de/cone/journals/resource/954925415947