Для порівняння антиоксидантного потенціалу чотирьох основних катехінів, які містяться в зеленому чаї, застосовано DFT розрахунки. Детально досліджено термодинамічні параметри, пов’язані з трьома ключовими механізмами первинної антиоксидантної дії. Також досліджено молекулярні орбітальні енергії, абсолютну твердість, електронегативність та індекс електрофільності, які сприяють поглинанню радикалів. Потенціал поглинання радикалів кожної гідроксильної групи цих поліфенольних антиоксидантів досліджено незалежно.
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