Selectivity of Salicylaldoxime and its Derivatives
– Salicylaldoxime and its derivatives have been investigated by the DFT (Density Functional Theory) Method. All calculations were made using the Gaussian 09, Revision B.01 program. The initial molecular modelings of all molecules were optimized by b3lyp methods. The obtained geometries were further...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
Tokat Gaziosmanpasa University
2014-05-01
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| Series: | Journal of New Results in Science |
| Online Access: | https://dergipark.org.tr/en/download/article-file/105159 |
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| Summary: | – Salicylaldoxime and its derivatives have been investigated by the DFT (Density Functional Theory) Method. All calculations were made using the Gaussian 09, Revision B.01 program. The initial molecular modelings of all molecules were optimized by b3lyp methods. The obtained geometries were further optimized at the B3LYP/ 6-311++g (d,p) level using Gaussian package. Density functional theory (DFT) offered an effective tool in the study of properties and energies of various collectors. Thus, the structural information, relative energies, atomic charges, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and compositions about salicylaldoxime containing different substituent groupings were obtained by DFT. The calculated properties of the free molecules are the useful information for better understanding the interaction and bond formation between the chelating molecule and the mineral surface |
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| ISSN: | 1304-7981 |