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분자 분광학 및 동력학 연구단
분자 분광학 및 동력학 연구단
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Electronic Effect on the Molecular Motion of Aromatic Amides: Combined Studies Using VT-NMR and Quantum Calculations

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Title
Electronic Effect on the Molecular Motion of Aromatic Amides: Combined Studies Using VT-NMR and Quantum Calculations
Author(s)
Kim, Sungsoo; Jungyu Kim; Kim, Jieun; Won, Daeun; Chang, Suk-Kyu; Cha, Wansik; Jeong, Keunhong; Ahn, Sangdoo; Kyungwon Kwak
Publication Date
2018-09
Journal
MOLECULES, v.23, no.9, pp.2294 -
Publisher
MDPI AG
Abstract
Rotational barrier energy studies to date have focused on the amide bond of aromatic compounds from a kinetic perspective using quantum calculations and nuclear magnetic resonance (NMR). These studies provide valuable information, not only regarding the basic conformational properties of amide bonds but also the molecular gear system, which has recently gained interest. Thus, we investigate the precise motion of the amide bonds of two aromatic compounds using an experimental rotational barrier energy estimation by NMR experiments and a theoretical evaluation of the density functional theory calculation. The theoretical potential energy surface scan method combined with the quadratic synchronous transit 3 method and consideration of additional functional group rotation with optimization and frequency calculations support the results of the variable temperature 1H NMR, with deviations of less than 1 kcal/mol. This detailed experimental and theoretical research strongly supports molecular gear motion in the aromatic amide system, and the difference in kinetic energy indicates that the electronic effect from the aromatic structure has a key role in conformational movements at different temperatures. Our study provides an enhanced basis for future amide structural dynamics research.© 2018 by the authors.
URI
https://pr.ibs.re.kr/handle/8788114/5184
ISSN
1420-3049
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > Journal Papers (저널논문)
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