He molecular method. As 6 shown in Figure 1D, the single electrons with the complete program had been mainly distributed on the carbon backbone.Scheme a large macromolecule. Consequently, quantum chemical calculation for reactions PE is 1. A summary of reaction pathways leading to oxidati3.1.1. Reaction of Alkane with Hydroxyl RadicalPE is really a big macromolecule. For that reason, quantum c with PE main chain exceed the computation capacity of m this study, C alkane molecules are selected to resemble Firstly, we studied the reactivity of alkanes with ergetically optimized alkane and H radical PD-1/PD-L1 Modulator review structure molecular method (Figure 1A), which was then geometric energy in a vacuum (Figure 1B). The distances between C changed from 1.ten to 2.27 1.62 to 0.97 respectiv the radical was transferred to C4 inside the alkane. This resu Afterwards, we performed the spin density evaluation of in Figure 1D, the single electrons in the entire program wePolymers 2021, 13, 2730 Polymers 2021, 13,of 13 4 4ofFigure 1. (A) Structure alkane and H radical system prior to geometry optimization; structure Figure 1. (A) Structure of alkane and H radical program prior to geometry optimization; (B)(B) structure of alkane and H radical method after geometry optimization;(C) spin density of molecular of alkane and H radical system soon after geometry optimization; (C) spin density molecular structure of alkane and H radical technique before geometry optimization; (D) (D) spin density of structure of alkane and H radical program ahead of geometry optimization; spin density of molecular structure of alkane and H radical program just after geometry optimization (the value on the molecular structure of alkane and H radical method following geometry optimization (the value on the iso-surface of (C,D) is 0.01). iso-surface of (C,D) is 0.01).Given that a hydrogen atom in the C4 position within the optimized molecular structure was Due to the fact a hydrogen atom in the C4 position inside the optimized molecular structure was directly transferred towards the OH radical, the reaction in the alkane plus the OH radical was straight transferred to the OH radical, the reaction in the alkane and the OH radical was probably to become spontaneous. To investigate this reaction far more clearly, the distance amongst likely to be spontaneous. To investigate this reaction more clearly, distance amongst O15 and H15 was taken because the abscissa to carry out aaflexible scan. As shown in Figure S1, O15 and H15 was taken because the abscissa to carry out flexible scan. As shown in Figure S1, the energy in the complete method decreased rapidly as a result of the distance among O15 and H15 quickly as a result of the distance involving O15 15 the energy of the complete from 0.50 as much as roughly 1.00. It then slightly decreased because the distance improved from 0.50 as much as about 1.00. It then slightly decreased because the distance improved additional to 2.00 This spontaneous abstraction ofof hydrogen from the carbon backbone additional to 2.00 This spontaneous abstraction hydrogen from the carbon backbone of alkane was constant with the the findings reported Mayer et al., al., who indicated that of alkane was constant with findings reported by by Mayer et who indicated that Habstraction reactions of IL-13 manufacturer propylene carbonate are thermodynamically favorable (i.e., exoH-abstraction reactions of propylene carbonate are thermodynamically favorable (i.e., exothermic spontaneous in nature) [33]. A comparable calculation was discovered elsewhere inside the thermic and and spontaneous in nature) [33]. A equivalent calculation was.