کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1235913 1495287 2007 13 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydration of inorganic phosphates in crystal lattices and in aqueous solution: An experimental and theoretical study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Hydration of inorganic phosphates in crystal lattices and in aqueous solution: An experimental and theoretical study
چکیده انگلیسی

B3LYP/6-31G* and 6-311++G** calculations have been carried out in order to study the hydration of phosphates in aqueous media. Optimized geometries and relative stabilities for PO4−3, HPO4−2, H2PO4−1 have been calculated considering the interaction with one, two, three, four and five discrete water molecules and taking into account the solvent effect by using the self-consistent reaction field theory (Onsager and PCM methods). The role of specific and bulk contributions of solvent effect on the observable properties of phosphate compounds is analysed. Good agreement between theoretical and available experimental results of harmonic vibration frequencies is found. Significant effects on the geometrical and vibrational frequencies are found for those studied phosphate anions. The results presented here provide a first step toward the understanding of the phosphate group as a hydration sensor in lipid bilayers.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 66, Issues 4–5, April 2007, Pages 1152–1164
نویسندگان
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