Application of Density Functional Theory to the Exploration of Reactions

  • POSTED DATE : 2022-09-08
  • WRITER : 화학과
  • HIT : 233
  • DATE : 2022년 9월 14일(수) 오전 10시 30분
  • PLACE : 반도체관 1층 400102호

특별 세미나가 다음주 수요일(9월 14일) 오전 10시 30분에 개최됩니다.

많은 참여 부탁드립니다. (장소는 반도체관 400102호실입니다.)

* 이번학기 세미나는 별도 공지가 없는 한 프라인 세미나로 진행됩니다.


제  목 : Application of Density Functional Theory to the Exploration of Reactions

연  사 : Gisela A. González-Montiel(Oregon State University)

일  시 : 2022년 9월 14일(수오전 10시 30분

장  소 : 반도체관 1층 400102호


Gisela A. González-Montiel


Title: Application of Density Functional Theory to the Exploration of Reactions


Abstract: Density Functional Theory (DFT) is extensively applied for the elucidation of reaction mechanisms and to determine the origins in selectivities of such reactions. As a powerful computational tool, DFT has made considerable advances in organic chemistry to understand the molecular structure and the reaction pathways by estimation of the electronic and geometrical properties of compounds. This talk will highlight research interests in catalyzed organic reactions to determine the mechanism and factors that control the observed selectivities through DFT optimization investigations. In particular, focus will be on the mechanistic studies of an Indium(III)-catalyzed regioselective synthesis of 1-naphthaldehyde derivatives and a light-driven carbene catalysis for the synthesis of aliphatic and alpha-amino ketones. These studies will showcase how DFT is almost imperative for the fundamental understanding of diverse experimental studies.


Bio: Gisela A. González-Montiel was born and raised in Portland, Oregon, USA. As a young woman in science and a first-generation student, Gisela graduated from the University of Portland with a B.S. in chemistry in 2016. She then attended graduate school at Oregon State University where she earned her M.S. in chemistry in 2019 under the mentorship of Dr. Sandra Loesgen in the field of fungal natural products. She continued her career at OSU in pursuit of a higher education as a Ph.D. student in the field of computational organic chemistry under the mentorship of Dr. Paul Ha-Yeon Cheong. Her research focuses on computational theory and elucidation of reaction mechanisms in organic chemistry and exploration of origins of selectivity. Gisela is fluent in Spanish and English.