Artículos de revistas
Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
Fecha
2015-01Registro en:
Galván, Jorge Edgardo; Gil, Diego Mauricio; Lanús, Hernan E.; Ben Altabef, Aida; Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules; Elsevier; Journal of Molecular Structure; 1081; 1-2015; 536-542
0022-2860
Autor
Galván, Jorge Edgardo
Gil, Diego Mauricio
Lanús, Hernan E.
Ben Altabef, Aida
Resumen
The fourth member of the series of compounds of the type POX3 with X= I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X=F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab-initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X=F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO -LUMO analysis.