Investigation of the acid-base and electromigration properties of 5‐azacytosine derivatives using capillary electrophoresis and density functional theory calculations

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• 作者：Denisa Geffertov&aacute ; ^a ; Syed Tahir Ali^a ; ^b ; Veronika &Scaron ; olí ; nov&aacute ; ^a ; Marcela Krečmerov&aacute ; ^a ; Antoní ; n Holý ; ^a ; Zdeněk Havlas^a ; ^{havlas@uochb.cas.cz} ; V&aacute ; clav Ka&scaron ; ička^a ; ^{kasicka@uochb.cas.cz}
• 关键词：BGE ; background electrolyte ; DFT ; density functional theory ; DMSO ; dimethylsulfoxide ; EOF ; electroosmotic flow ; MAD ; median absolute deviation
• 刊名：Journal of Chromatography A
• 出版年：2017
• 出版时间：6 January 2017
• 年：2017
• 卷：1479
• 期：Complete
• 页码：185-193
• 全文大小：1434 K
• 卷排序：1479

文摘

Thermodynamic acidity constants of antiviral cidofovir analogs were determined by CE. PKa values calculated by DFT were in a good agreement with those determined by CE. Effective charges of 5-azacytosine derivatives at selected pH values were estimated. Effective and ionic mobilities of 5-azacytosine derivatives were determined. N3 atom of triazine ring was found to be preferably protonated by DFT calculations.