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dc.contributor.author
Gil, Diego Mauricio
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dc.date.available
2021-10-12T20:24:06Z
dc.date.issued
2020-04
dc.identifier.citation
Gil, Diego Mauricio; Synthesis, molecular structure, spectroscopic and theoretical investigation of 5-chlorosalicylaldehyde-2,4-dinitrophenylhydrazone; Elsevier; Journal of Molecular Structure; 1205; 4-2020; 1-11; 127589
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/143335
dc.description.abstract
A new hydrazone derivative, 5-chlorosalicylaldehyde-2,4-dinitrophenylhydrazone (5Cl-DNPHZ) has been synthesized and characterized by different spectroscopic techniques such as IR, Raman and UVeVis. A combined experimental and quantum chemical approach was performed to study the structural and spectroscopic properties of the title compound. The effect of substituents (chlorine and hydroxyl) on the benzene ring on the structural and electronic properties of 5Cl-DNPHZ and a related compound DNPHZ previously reported are analysed. Natural bond orbital (NBO) analysis was performed to obtain information about the interactions that were responsible for the stability of the different conformers of the title compound. The Atoms in molecules (AIM) calculations revealed that the intramolecular hydrogen bonding interactions observed in both conformations are of core-shell in nature. The molecular electrostatic potential (MEP) surface of the most stable conformer of 5Cl-DNPHZ shows that the oxygens of the nitro groups are prone to electrophilic attack and the hydrogen of the hydrazine group is prone to nucleophilic attack indicating that the intramolecular hydrogen bonding interaction is favoured between both groups
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
AIM APPROACH
dc.subject
DFT CALCULATIONS
dc.subject
HYDRAZONE DERIVATIVE
dc.subject
VIBRATIONAL STUDY
dc.subject.classification
Química Orgánica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Synthesis, molecular structure, spectroscopic and theoretical investigation of 5-chlorosalicylaldehyde-2,4-dinitrophenylhydrazone
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-07-01T13:53:14Z
dc.identifier.eissn
1872-8014
dc.journal.volume
1205
dc.journal.pagination
1-11; 127589
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Orgánica; Argentina
dc.journal.title
Journal of Molecular Structure
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2019.127589
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286019316989
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