Alemán Carlos, Adhikary Amitava, Zanuy David, Casanovas Jordi
Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain.
J Biomol Struct Dyn. 2002 Oct;20(2):301-10. doi: 10.1080/07391102.2002.10506845.
Hoechst 33258 and its deprotonated forms have been examined in the gas-phase and in solution using quantum mechanical methods. Ab initio calculations at the HF level have been used to investigate the more relevant geometrical trends of such species, while proton affinities and gas-phase basicities were derived from B3LYP and MP2 electronic energies. Solvation energies were calculated using a dielectric continuum model: MST. The Delta(p)K(a) values were estimated by combining the gas-phase basicities and the free energies of solvation. Comparison of these Delta(p)K(a) values with experimentally reported data have been used to highlight the advantages and limitations of this strategy.
已使用量子力学方法在气相和溶液中对Hoechst 33258及其去质子化形式进行了研究。采用HF水平的从头算计算来研究此类物种更相关的几何趋势，而质子亲和能和气相碱度则由B3LYP和MP2电子能量推导得出。使用介电连续介质模型：MST计算溶剂化能。通过结合气相碱度和溶剂化自由能来估算Δ(p)K(a)值。将这些Δ(p)K(a)值与实验报告数据进行比较，以突出该策略的优点和局限性。
