VII Simposio Internacional de Química 2019 "SIQ 2019" -VII Conferencia "Ciencias Químicas"

VII Simposio Internacional de Química 2019

SIQ 2019

Vibrational spectra (experimental and theoretical), and molecular structure of 2-OH-aryl oximes

Resumen [ES]

The theoretical and experimental vibrational frequencies of 2-hydroxy-5-alkylacetophenone oxime (1) and 2-hydroxy-5-alkylbenzophenone oxime (2) were investigated. The experimental laser Raman spectrum (3200-200cm-1) and FT-IR spectrum (4000-200cm-1) of the ligands were recorded in liquid phase. Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have calculated using density functional theory (DFT/B3LYP) quantum chemical method with 6-31G(d,p) basis set using Gaussian 03 software. The calculated vibrational frequencies and the optimized geometric parameters were found to be in good agreement with the reported experimental data. The Mulliken population analysis on atomic charges and the HOMO, LUMO, chemical hardness (η), chemical potential (μ) and electrophilicity value (ω) are also calculated.

Resumen [EN]

The theoretical and experimental vibrational frequencies of 2-hydroxy-5-alkylacetophenone oxime (1) and 2-hydroxy-5-alkylbenzophenone oxime (2) were investigated. The experimental laser Raman spectrum (3200-200cm-1) and FT-IR spectrum (4000-200cm-1) of the ligands were recorded in liquid phase. Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have calculated using density functional theory (DFT/B3LYP) quantum chemical method with 6-31G(d,p) basis set using Gaussian 03 software. The calculated vibrational frequencies and the optimized geometric parameters were found to be in good agreement with the reported experimental data. The Mulliken population analysis on atomic charges and the HOMO, LUMO, chemical hardness (η), chemical potential (μ) and electrophilicity value (ω) are also calculated.

Sobre el ponente

Marcia Bustamante

MsC. Marcia Bustamante

IMRE Flag of Cuba
Información Práctica
English (US)
No definido
30 minutos
No definido
Autores
MsC. Marcia Bustamante
Palabras clave
2-hydroxy-5-alkylacetophenone oxime
2-hydroxy-5-alkylbenzophenone oxime
dft- 2-oh-aryl oxime