A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)

Amir Lashgari, Shahriar Ghamami, M. Govindarajan, Guillermo Salgado-Morán, Paola Montes Romero, Lorena Gerli Candia

Resultado de la investigación: Article

Resumen

A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic properties, such as excitation energies and wavelengths were performed employing the time-dependent DFT (TD-DFT) method. Global a chemical reactivity of MEPCL2 was analyzed through global reactivity descriptors, while its local reactivity was analyzed by mean maps of the electrostatic potential. Also, the orbital energies values suggest that a charge transfer is occurring within the molecule.

Idioma originalEnglish
Páginas (desde-hasta)3887-3897
Número de páginas11
PublicaciónJournal of the Chilean Chemical Society
Volumen63
N.º1
EstadoPublished - 1 ene 2018

Huella dactilar

Organophosphorus Compounds
Chemical reactivity
Excitation energy
Discrete Fourier transforms
Electronic properties
Charge transfer
Electrostatics
Wavelength
Molecules

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Lashgari, A., Ghamami, S., Govindarajan, M., Salgado-Morán, G., Romero, P. M., & Candia, L. G. (2018). A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2). Journal of the Chilean Chemical Society, 63(1), 3887-3897.
Lashgari, Amir ; Ghamami, Shahriar ; Govindarajan, M. ; Salgado-Morán, Guillermo ; Romero, Paola Montes ; Candia, Lorena Gerli. / A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2). En: Journal of the Chilean Chemical Society. 2018 ; Vol. 63, N.º 1. pp. 3887-3897.
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abstract = "A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic properties, such as excitation energies and wavelengths were performed employing the time-dependent DFT (TD-DFT) method. Global a chemical reactivity of MEPCL2 was analyzed through global reactivity descriptors, while its local reactivity was analyzed by mean maps of the electrostatic potential. Also, the orbital energies values suggest that a charge transfer is occurring within the molecule.",
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Lashgari, A, Ghamami, S, Govindarajan, M, Salgado-Morán, G, Romero, PM & Candia, LG 2018, 'A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)', Journal of the Chilean Chemical Society, vol. 63, n.º 1, pp. 3887-3897.

A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2). / Lashgari, Amir; Ghamami, Shahriar; Govindarajan, M.; Salgado-Morán, Guillermo; Romero, Paola Montes; Candia, Lorena Gerli.

En: Journal of the Chilean Chemical Society, Vol. 63, N.º 1, 01.01.2018, p. 3887-3897.

Resultado de la investigación: Article

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T1 - A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)

AU - Lashgari, Amir

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AU - Govindarajan, M.

AU - Salgado-Morán, Guillermo

AU - Romero, Paola Montes

AU - Candia, Lorena Gerli

PY - 2018/1/1

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N2 - A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic properties, such as excitation energies and wavelengths were performed employing the time-dependent DFT (TD-DFT) method. Global a chemical reactivity of MEPCL2 was analyzed through global reactivity descriptors, while its local reactivity was analyzed by mean maps of the electrostatic potential. Also, the orbital energies values suggest that a charge transfer is occurring within the molecule.

AB - A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic properties, such as excitation energies and wavelengths were performed employing the time-dependent DFT (TD-DFT) method. Global a chemical reactivity of MEPCL2 was analyzed through global reactivity descriptors, while its local reactivity was analyzed by mean maps of the electrostatic potential. Also, the orbital energies values suggest that a charge transfer is occurring within the molecule.

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KW - HF

KW - HOMO-LUMO

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Lashgari A, Ghamami S, Govindarajan M, Salgado-Morán G, Romero PM, Candia LG. A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2). Journal of the Chilean Chemical Society. 2018 ene 1;63(1):3887-3897.