Ali Ghiami-Shomami
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Recent Grants
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Computational design of novel matrix compounds for MALDI-MS
Open Date: 2018-12-01
Close Date: 2020-11-01
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Supporting award
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Cavity shape effects investigation on aniline and its derivatives basic constant in aqueous solution by computational methods
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Theoretical investigation of Fluorine substitution effects on acidity/basicity of diverse compounds in gas phase
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Quantum Chemical Description of Excited State Proton Transfer in Solution
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Articles (4)
Solubilities of mono‐aminoacridines (AAs) in a variety of solvents were studied computationally using COSMO‐RS method and selectively confirmed by experiment (liquid chromatography and gravimetry). The results confirm the reliability of COSMO‐RS for ranking solvents on the basis of dissolving a specific AA, but not ranking the solubilities of different AAs in the same solvent. Pyrrolidine and some pyrrolidine‐based mixtures were predicted to deliver outstandingly high solubilities of AAs (10–30 % by mass, depending on the compound). Hydrogen bonding was found to have a considerable role in the solubility of AAs, which can act as hydrogen bond donors and acceptors. The obtained data and conclusions can facilitate solvent selection for purification of AAs, sample preparation for MALDI‐MS if an AA is used as a matrix, and can be helpful for solubility‐related applications involving other compounds.
Year:
2023
Year:
2023
Year:
2021
Year:
2020
Collaborators (2)
Agnes Kütt
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Ivo Leito
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