Phosphines having a high degree of instability in their syntheses, it is necessary to find conditions for obtaining stable products in order to propose new stable and active compounds. It is this concern that responds to the theoretical study of stability and selectivity. This theoretical study of chemical reactivity was carried out using the Density Functional Theory (DFT) method, at the B3LYP/6-31G (p) calculation level. The use of the Frontier Molecular Orbital (FMO) theory, with the Single Orbital Molecular Orbital (SOMO) cation model, made it possible to study the stability of some isomers formed during the addition of free phosphines to the carbon-carbon triple bond. The analysis of these reactivity quantities allowed us to conclude that the presence of halogens on acetylene influences the stability of the stereoisomers during their formation. This stability increases as the electronegativity of the halogen decreases. The large number of π conjugation favors the formation of Cis isomers and the lack or small amount of π conjugation orients the formation of Trans isomers. The nature of the aryl substituent and the number of low electronegativity halogen on the phosphine are capable of promoting the production of stable products.
Published in | Modern Chemistry (Volume 7, Issue 2) |
DOI | 10.11648/j.mc.20190702.13 |
Page(s) | 38-44 |
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
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Copyright © The Author(s), 2019. Published by Science Publishing Group |
DFT, Phosphine, Stability, SOMO, Stereoisomers
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APA Style
Kouadio Valery Bohoussou, Anoubilé Bénié, Mamadou Guy-Richard Koné, N’guessan Yao Silvère Diki, Koffi Alexis Respect Kouassi, et al. (2019). Contribution to Reactivity, Stability and Selectivity of Monodentated Free Phosphines. Modern Chemistry, 7(2), 38-44. https://doi.org/10.11648/j.mc.20190702.13
ACS Style
Kouadio Valery Bohoussou; Anoubilé Bénié; Mamadou Guy-Richard Koné; N’guessan Yao Silvère Diki; Koffi Alexis Respect Kouassi, et al. Contribution to Reactivity, Stability and Selectivity of Monodentated Free Phosphines. Mod. Chem. 2019, 7(2), 38-44. doi: 10.11648/j.mc.20190702.13
AMA Style
Kouadio Valery Bohoussou, Anoubilé Bénié, Mamadou Guy-Richard Koné, N’guessan Yao Silvère Diki, Koffi Alexis Respect Kouassi, et al. Contribution to Reactivity, Stability and Selectivity of Monodentated Free Phosphines. Mod Chem. 2019;7(2):38-44. doi: 10.11648/j.mc.20190702.13
@article{10.11648/j.mc.20190702.13, author = {Kouadio Valery Bohoussou and Anoubilé Bénié and Mamadou Guy-Richard Koné and N’guessan Yao Silvère Diki and Koffi Alexis Respect Kouassi and Nahossé Ziao}, title = {Contribution to Reactivity, Stability and Selectivity of Monodentated Free Phosphines}, journal = {Modern Chemistry}, volume = {7}, number = {2}, pages = {38-44}, doi = {10.11648/j.mc.20190702.13}, url = {https://doi.org/10.11648/j.mc.20190702.13}, eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.mc.20190702.13}, abstract = {Phosphines having a high degree of instability in their syntheses, it is necessary to find conditions for obtaining stable products in order to propose new stable and active compounds. It is this concern that responds to the theoretical study of stability and selectivity. This theoretical study of chemical reactivity was carried out using the Density Functional Theory (DFT) method, at the B3LYP/6-31G (p) calculation level. The use of the Frontier Molecular Orbital (FMO) theory, with the Single Orbital Molecular Orbital (SOMO) cation model, made it possible to study the stability of some isomers formed during the addition of free phosphines to the carbon-carbon triple bond. The analysis of these reactivity quantities allowed us to conclude that the presence of halogens on acetylene influences the stability of the stereoisomers during their formation. This stability increases as the electronegativity of the halogen decreases. The large number of π conjugation favors the formation of Cis isomers and the lack or small amount of π conjugation orients the formation of Trans isomers. The nature of the aryl substituent and the number of low electronegativity halogen on the phosphine are capable of promoting the production of stable products.}, year = {2019} }
TY - JOUR T1 - Contribution to Reactivity, Stability and Selectivity of Monodentated Free Phosphines AU - Kouadio Valery Bohoussou AU - Anoubilé Bénié AU - Mamadou Guy-Richard Koné AU - N’guessan Yao Silvère Diki AU - Koffi Alexis Respect Kouassi AU - Nahossé Ziao Y1 - 2019/09/17 PY - 2019 N1 - https://doi.org/10.11648/j.mc.20190702.13 DO - 10.11648/j.mc.20190702.13 T2 - Modern Chemistry JF - Modern Chemistry JO - Modern Chemistry SP - 38 EP - 44 PB - Science Publishing Group SN - 2329-180X UR - https://doi.org/10.11648/j.mc.20190702.13 AB - Phosphines having a high degree of instability in their syntheses, it is necessary to find conditions for obtaining stable products in order to propose new stable and active compounds. It is this concern that responds to the theoretical study of stability and selectivity. This theoretical study of chemical reactivity was carried out using the Density Functional Theory (DFT) method, at the B3LYP/6-31G (p) calculation level. The use of the Frontier Molecular Orbital (FMO) theory, with the Single Orbital Molecular Orbital (SOMO) cation model, made it possible to study the stability of some isomers formed during the addition of free phosphines to the carbon-carbon triple bond. The analysis of these reactivity quantities allowed us to conclude that the presence of halogens on acetylene influences the stability of the stereoisomers during their formation. This stability increases as the electronegativity of the halogen decreases. The large number of π conjugation favors the formation of Cis isomers and the lack or small amount of π conjugation orients the formation of Trans isomers. The nature of the aryl substituent and the number of low electronegativity halogen on the phosphine are capable of promoting the production of stable products. VL - 7 IS - 2 ER -