Yeşil Çaydaki Antioksidan Moleküllerin Özelliklerinin Kuantum Kimyasal Yöntemler ile İncelenmesi

Güçlü bir antioksidan olan yeşil çay, antimutajenik, antikanserojen ve antibakteriyel özellikler taşır. Yeşil

Anahtar Kelimeler:

antioksidan, DFT, yeşil çay, MO62X, moleküler tanımlayıcılar

Investigation of Antioxidant Molecules in Green Tea by Quantum Chemical Approaches

A strong antioxidant, green tea, has antimutagenic, anticarcinogenic and antibacterial properties.Among the multiple components of green tea, flavonoids are a major contributor to the antioxidant activity. Inthis study, the molecules of gallocatechin, kaempferinin, strictinin, theaflavin and isoviteksin molecules, whichare OH groups in the green tea plant, are emphasized. The three major antioxidant mechanisms HAT, SET-PT andSPLET have been examined to analyze the antioxidative capacity of the compounds studied. Calculations wereperformed using the Gaussian09 program M062X/6-311+Gdp and the molecular descriptors using HF/6-31++Gdpmethods. The SPLET mechanism in the gas phase and the SET-PT mechanism are preferred in the ethanol phase.The antioxidant activity in the gas phase is gallocatechin>kaempferitin>isoviteksin> strictinin>theaflavin and inthe ethanol phase it is isoviteksin>strictinin>gallocatechin> kaempferitin>theaflavin.

Keywords:

antioxidant, DFT, green tea, MO62X, molecular descriptors,

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