کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
217276 | 1426311 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
G3 calculations of the proton affinity and ionization energy of dimethyl methylphosphonate
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
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چکیده انگلیسی
Dimethyl methylphosphonate (DMMP), an important flame retardant in lithium-ion batteries, has been studied theoretically. The energy, enthalpy, and Gibbs free energy of DMMP and its protonated form (DMMP-H+) have been calculated using the high-level ab initio methods G3(MP2), G3(MP2)//B3LYP, G3, G3//B3-LYP, and CBS-QB3. All calculated proton affinities showed good agreement with experiment (within 1.5%), with the best values being obtained with G3MP2. At this level of theory, the calculated proton affinity of DMMP is 895 kJ · mol−1. The ionization potential (9.94 eV) was calculated using the related procedure G3(MP2)-RAD, and also showed excellent with experiment (0.6%). Hydrogen bonding in DMMP-H+ has also been studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: The Journal of Chemical Thermodynamics - Volume 40, Issue 7, July 2008, Pages 1116–1119
Journal: The Journal of Chemical Thermodynamics - Volume 40, Issue 7, July 2008, Pages 1116–1119
نویسندگان
Mansoor Namazian, Michelle L. Coote,