Effect of N-substituents on performance of thiourea collectors by density functional theory calculations |
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Authors: | LIU Guang-yi ZHONG Hong XIA Liu-yin WANG Shuai DAI Ta-gen Institute of Chemistry Chemical Engineering Central South University Changsha China |
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Affiliation: | LIU Guang-yi,ZHONG Hong,XIA Liu-yin,WANG Shuai,DAI Ta-gen Institute of Chemistry , Chemical Engineering,Central South University,Changsha 410083,China |
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Abstract: | Using density functional methods,some properties were studied such as the energies and compositions of frontier molecular orbitals and the atomic charges,which are related to the reactive behavior of thioureas containing different N-substituent groupings.The calculation results indicate that the N-substituent groupings have significant effect on the flotation performance of thiourea collectors.The order of electron-donating ability is N-propyl-N'-benzyl-thiourea(PBZYTU)>N-propyl-N'-ethyl-thiourea (PETU)>N-p... |
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Keywords: | thiourea collector sulfide ore structure-activity relationship density functional method |
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