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분자활성 촉매반응 연구단
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Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them

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Title
Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them
Author(s)
Ho Ryu; Jiyong Park; Hong Ki Kim; Ji Young Park; Seoung-Tae Kim; Mu-Hyun Baik
Publication Date
2018-10
Journal
ORGANOMETALLICS, v.37, no.19, pp.3228 - 3239
Publisher
AMER CHEMICAL SOC
Abstract
Quantum chemical molecular modeling has become a standard tool in organometallic chemistry. In particular, density functional theory calculations are now indispensable for investigating the mechanism of even complex reactions and deliver precise energies of intermediates and transition states. Because software packages have become user-friendly and are widely available, even nonexperts can now produce high-quality computer models. In this tutorial, we highlight nontrivial mistakes, misconceptions, and misinterpretations often encountered when producing models of a chemical reaction that can lead to wrong conclusions. The reasons for these errors are conceptually explained in simple terms, and remedies are offered. © 2018 American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/5917
ISSN
0276-7333
Appears in Collections:
Center for Catalytic Hydrocarbon Functionalizations(분자활성 촉매반응 연구단) > Journal Papers (저널논문)
Files in This Item:
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