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제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Formation of Fe(III)-Oxyl Species in the C-H Activation by Non-Heme Iron-Oxo Complexes : DFT Studies.

등록일
2019년 2월 14일 14시 35분 27초
접수번호
4447
발표코드
PHYS.P-203 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 19일 (금요일) 11:00~12:30
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Hangil Koo, Yongho Kim*
Department of Applied Chemistry, Kyung Hee University, Korea
High valent iron-oxo compounds have been proposed to play an important role in the catalytic cycle of alkane hydroxylation. Extensive studies have been conducted to identify the alkane hydroxylation mechanism of non-heme iron-oxo complexes. The formation of Fe(III)-oxyl species during the reaction to abstract hydrogen atom from alkane has been proposed, however this proposal has yet been reached a consensus. To identify the formation of Fe(III)-oxyl species during the reaction, we monitored the change of Hirsfhfeld spin density along the reaction coordinates of hydrogen abstraction by two non-heme iron-oxo complexes, [FeO(H2O)5]2+, and [FeO(H2O)ax(NH3)4]2+. By calculating minimum energy paths of two complexes, and analyzing donor-acceptor interactions of natural bond orbitals along the minimum energy paths, this study revealed that Fe(III)-oxyl species are formed only in the C-H activation of high spin non-heme iron-oxo complexes and lowers the activation energy.

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