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Ab initio calculation of the proton transfer reaction rate coefficients to volatile organic compounds related to cork taint in wine.
Journal of Mass Spectrometry ( IF 2.3 ) Pub Date : 2020-06-15 , DOI: 10.1002/jms.4592
Manjeet Bhatia 1, 2 , Franco Biasioli 2 , Luca Cappellin 2, 3 , Paolo Piseri 1 , Nicola Manini 1
Affiliation  

We compute the proton transfer rates to a range of volatile organic compounds (VOCs) related to cork taint in wine. These rates are useful to support quantification in proton‐transfer‐reaction mass spectrometry (PTR‐MS) and in selected‐ion flow‐tube mass spectrometry (SIFT‐MS). We apply the average dipole orientation theory and the parameterized trajectory method to evaluate the rate coefficients for proton transfer occurring in ion–molecule collision, from both H3O+ and NH urn:x-wiley:jms:media:jms4592:jms4592-math-0001 to the VOCs. The main input ingredients for these methods are the electric dipole moment and polarizability of the VOC molecules, which we evaluate by means of quantum chemical calculations based on density functional theory. We provide new data for proton transfer rate coefficients of compounds responsible for cork taint and off‐flavor in wine such as chloroanisoles, bromoanisoles, methylisoborneol, guaiacol, and terpenes.

中文翻译:

从头算出与葡萄酒中软木塞异味有关的挥发性有机化合物的质子转移反应速率系数。

我们计算质子转移到一系列与葡萄酒中软木塞异味有关的挥发性有机化合物(VOC)的速率。这些速率对于支持质子转移反应质谱(PTR-MS)和选择离子流管质谱(SIFT-MS)的定量分析很有用。我们应用平均偶极子定向理论和参数化轨迹方法来评估离子分子碰撞中从H 3 O +和NH 发生质子转移的速率系数ur:x-wiley:jms:media:jms4592:jms4592-math-0001到VOC。这些方法的主要输入成分是VOC分子的电偶极矩和极化率,我们通过基于密度泛函理论的量子化学计算来评估它们。我们提供了引起葡萄酒中软木塞异味和异味的化合物的质子传递速率系数的新数据,例如氯茴香醚,溴茴香醚,甲基异冰片醇,愈创木酚和萜烯。
更新日期:2020-08-04
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