A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)

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 electro...

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Autores principales:	Lashgari,Amir, Ghamami,Shahriar, Govindarajan,M., Salgado-Morán,Guillermo, Montes Romero,Paola, Gerli Candia,Lorena
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2018
Materias:	Phosphorous compound DFT HF HOMO-LUMO
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103887
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spelling	oai:scielo:S0717-970720180001038872018-05-11A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)Lashgari,AmirGhamami,ShahriarGovindarajan,M.Salgado-Morán,GuillermoMontes Romero,PaolaGerli Candia,Lorena Phosphorous compound DFT HF HOMO-LUMO 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.63 n.1 20182018-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103887en10.4067/s0717-97072018000103887
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Phosphorous compound DFT HF HOMO-LUMO
spellingShingle	Phosphorous compound DFT HF HOMO-LUMO Lashgari,Amir Ghamami,Shahriar Govindarajan,M. Salgado-Morán,Guillermo Montes Romero,Paola Gerli Candia,Lorena A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
description	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.
author	Lashgari,Amir Ghamami,Shahriar Govindarajan,M. Salgado-Morán,Guillermo Montes Romero,Paola Gerli Candia,Lorena
author_facet	Lashgari,Amir Ghamami,Shahriar Govindarajan,M. Salgado-Morán,Guillermo Montes Romero,Paola Gerli Candia,Lorena
author_sort	Lashgari,Amir
title	A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
title_short	A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
title_full	A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
title_fullStr	A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
title_full_unstemmed	A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
title_sort	theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (c10h19opcl2)
publisher	Sociedad Chilena de Química
publishDate	2018
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103887
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A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)

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