کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1192821 | 1492235 | 2016 | 4 صفحه PDF | دانلود رایگان |
• A mathematic model was proposed to predict proton affinity (PA) of molecules.
• The model contains structural and chemical properties of the molecules.
• The PAs predicted by the model are in excellent agreement with experiments.
A mathematic model is proposed for proton affinity (PA) of organic molecules which accounts for the effects of size and nature of the functional groups and their distances from the proton acceptor atom. The general form of the proposed equation is PA(n)=A+∑iBini+∑j≥i(Bj−Bi)nj−i−C¯n2, where Bn and C¯n2 show effect of nature and size of functional groups, respectively. A, B and C are constants and n is the number of groups directly connected to the proton acceptor site. The Bj–Bi term accounts for the effect of branched alkyl chains.
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Journal: International Journal of Mass Spectrometry - Volume 395, 5 February 2016, Pages 49–52