Real-time TD-DFT study on the dioxygen/superoxide radical charge transfer reaction

被引：6

作者：

Workman, Aron Sc ^{[1
]}

机构：

[1] Axoxy Labs, Gainesville, FL 32608 USA

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1117卷

关键词：

Dioxygen/superoxide (O-2/O-2(center dot-)); Charge transfer (CT); Encounter complex (EC); Time-dependent density functional theory (TD-DFT); ELECTRONIC POPULATION ANALYSIS; MOLECULAR WAVE FUNCTIONS; GLUCOSE-OXIDASE; COUPLED-CLUSTER; SELF-EXCHANGE; RATE-CONSTANT; GROUND-STATE; SUPEROXIDE; OXYGEN; O-2;

D O I：

10.1016/j.comptc.2017.08.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Superoxide (O-2(center dot-)) is oxygen radical anion that damages biochemical systems. Here I executed real-time computations on the dioxygen/superoxide charge transfer (CT) reaction that is a mode of superoxide radical formation and propagation: O-a(2) + O-b(2)center dot- -> O-a(2)center dot- + O-b(2). Dioxygen/superoxide CT involves a diatomic oxygen dimer encounter complex (EC). I used time-dependent open shell density functional theory (TDODFT)/CAM B3LYP to show that the parallel quartet EC had an optimized contact distance of 2.62 A, and a fast oscillating free radical CT reaction time of 97.2 femtoseconds. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：207 / 214

页数：8

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