Applications of computational chemistry to the study of the antiradical activity of carotenoids: A review
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- 作者：Debora Luana Monego ; debora.monego@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Marcelo Barcellos da Rosa ; Paulo Cí ; cero do Nascimento
- 关键词：B3LYP ; Becke ; three-parameter ; Lee-Yang-Parr exchange-correlation functional ; BPW91 ; combination of GGA exchange functional of Becke and GGA correlation functional of Perdew and Wang ; CAR ; carotenoid ; CASMP2 ; complete active space Mø ; ller-Plesset 2nd order perturbation theory ; DFT ; density functional theory ; EA ; electron affinity ; FEDAM ; full-electron donor-acceptor map ; GGA ; generalized gradient approximation ; HOMO ; highest occupied molecular orbital ; IE ; ionization energy ; LUMO ; lowest u
- 刊名：Food Chemistry
- 出版年：2017
- 出版时间：15 February 2017
- 年：2017
- 卷：217
- 期：Complete
- 页码：37-44
- 全文大小：749 K
文摘
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Most computational studies apply to the electron transfer mechanism.
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FEDAM arises as an exceptional tool to evaluate carotenoids’ antiradical activity.
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Hydrogen abstraction may be favored according to the radical’s nature.
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The same applies to radical adduct formation.
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Many studies fail to take into account important aspects that alter this activity.