Reactions of sulforaphane, the most important component of broccoli, with radicals have been studied using theoretical chemistry. Reliable methods of density functional theory have been used to study mechanisms of reaction of sulforaphane with reactive oxygen species: ^•OH, ^•OCH3, ^•OOH and ${\text{O}}_2^{·-}$. Three mechanisms of radical reactions have been considered: radical adduct formation (RAF), hydrogen atom transfer (HAT) and single electron transfer (SET). All studied reactions have been studied in gas phase, water and n-octanol solutions. Water is used as a model for blood serum and n-octanol mimics the role of lipid environment. In order to design more effective molecules, some derivatives of sulforaphane have been studied in terms of solubility and antioxidant activities. Radical stabilization energies are studied to determine radical scavenging ability of sulforaphane and its derivatives.

西兰花中最重要的成分萝卜硫烷与自由基的反应已使用理论化学方法进行了研究。可靠的密度泛函理论方法已用于研究萝卜硫烷与活性氧的反应机理：^• OH，^• OCH3，^• OOH和${\text{Ø}}_2^{·--}$。已经考虑了自由基反应的三种机理：自由基加合物形成（RAF），氢原子转移（HAT）和单电子转移（SET）。所有研究的反应都已在气相，水和正辛醇溶液中进行了研究。水被用作血清的模型，正辛醇模仿脂质环境的作用。为了设计更有效的分子，已经研究了萝卜硫烷的一些衍生物的溶解度和抗氧化活性。研究了自由基稳定能，以确定萝卜硫烷及其衍生物的自由基清除能力。