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

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)3887-3897
Number of pages11
JournalJournal of the Chilean Chemical Society
Volume63
Issue number1
Publication statusPublished - 1 Jan 2018

Keywords

  • DFT
  • HF
  • HOMO-LUMO
  • Phosphorous compound

ASJC Scopus subject areas

  • Chemistry(all)

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    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.