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Quantum chemical based screening of ionic liquids for the extraction of phenol from aqueous solution / Sidhartha Mohanty in Industrial & engineering chemistry research, Vol. 49 N° 6 (Mars 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 6 (Mars 2010) . - pp. 2916–2925 Titre : Quantum chemical based screening of ionic liquids for the extraction of phenol from aqueous solution Type de document : texte imprimé Auteurs : Sidhartha Mohanty, Auteur ; Tamal Banerjee, Auteur ; Kaustubha Mohanty, Auteur Année de publication : 2010 Article en page(s) : pp. 2916–2925 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : Screening--Chemical--Quantum--Liquids--Ionic--Phenol--Aqueous  Solution Résumé : Room-temperature ionic liquids (ILs), because of their various advantages, are superior extractants than the traditional volatile organic solvents (VOCs) used for liquid−liquid extraction. This work reports the judicious screening of various ILs for the extraction of phenol from aqueous solutions. A quantum chemical based “conductor-like screening model for real solvents” (COSMO-RS) is used for the prediction of selectivity of phenol in aqueous medium at infinite dilution. A combination of 16 cations and 26 anions, which resulted in 416 possible ILs, is used to determine the best extractant for the removal of phenol from aqueous solutions. During the screening process, [TBTDP] and [OMIM] gave the highest selectivity among the phosphonium and imidazolium based cations, respectively. Similarly, the favorable anions are those where no sterical shielding effect around their charge centers exists, such as [CH3SO3], [OAc], [Cl], and [Br]. The best IL screened is [OMIM][Dec], which gave the highest selectivity of 111. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901684q [article] Quantum chemical based screening of ionic liquids for the extraction of phenol from aqueous solution [texte imprimé] / Sidhartha Mohanty, Auteur ; Tamal Banerjee, Auteur ; Kaustubha Mohanty, Auteur . - 2010 . - pp. 2916–2925. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 6 (Mars 2010) . - pp. 2916–2925 Mots-clés : Screening--Chemical--Quantum--Liquids--Ionic--Phenol--Aqueous  Solution Résumé : Room-temperature ionic liquids (ILs), because of their various advantages, are superior extractants than the traditional volatile organic solvents (VOCs) used for liquid−liquid extraction. This work reports the judicious screening of various ILs for the extraction of phenol from aqueous solutions. A quantum chemical based “conductor-like screening model for real solvents” (COSMO-RS) is used for the prediction of selectivity of phenol in aqueous medium at infinite dilution. A combination of 16 cations and 26 anions, which resulted in 416 possible ILs, is used to determine the best extractant for the removal of phenol from aqueous solutions. During the screening process, [TBTDP] and [OMIM] gave the highest selectivity among the phosphonium and imidazolium based cations, respectively. Similarly, the favorable anions are those where no sterical shielding effect around their charge centers exists, such as [CH3SO3], [OAc], [Cl], and [Br]. The best IL screened is [OMIM][Dec], which gave the highest selectivity of 111. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901684q