首页> 外文会议>American Society for Mass Spectrometry Conference on Mass Spectrometry and Allied Topics >GAS-PHASE ACIDITY DETERMINATION OF CYCLIC UREAS WITH MORE THAN ONE ACIDIC POSITION by THE EXTENDED KINETIC METHOD
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GAS-PHASE ACIDITY DETERMINATION OF CYCLIC UREAS WITH MORE THAN ONE ACIDIC POSITION by THE EXTENDED KINETIC METHOD

机译:通过扩展动力学方法测定循环脲的气相酸度测定循环尿布

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1. The GAs in two different sites of barbituric acid were estimated by the EKM and using adequate ESI-conditions. 2. The GA values of [1], [2] and [3], deprotonated in nitrogen site are very close among them. 3. The acidity of [1] in α-C5 site is 7 kcal/mol greater than in its N(1) or N(3) site. 4. Experimental GA values are in good agreement with computational ones, obtained at the B3LYP/6-311++G(d,p) level of theory.
机译:1.通过EKM估计两种不同位点的气体,并使用足够的ESI条件估算。 2. [1],[2]和[3]的GA值,在氮气部位脱质度是非常近的。 3.α-C5位点中[1]的酸度比其N(1)或N(3)位点大7千卡/摩尔。 4.实验GA值与计算组件吻合良好,在B3LYP / 6-311 ++ G(D,P)理论水平上获得。

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