• Title/Summary/Keyword: 하이퍼캠

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Theoretical Study of Solvent Effect on Yield of Oxidative Addition Reaction (산화첨가반응의 수득률에 미치는 용매효과에 관한 이론적 연구)

  • Lee, Chul-Jae;Kim, Byung-So
    • Applied Chemistry for Engineering
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    • v.21 no.5
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    • pp.586-589
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    • 2010
  • In present work, oxidative addition reaction of 1,3-cycleohexandion (1,3-CHD) with ethyl vinyl ether (EVE) was attempted utilizing $Ag_2CO_3$/celite (SC) reagent. In order to optimize reaction conditions, we surveyed several solvents for the production of dihydrofuran with the (SC) system. The yield of the acetonitrile (AN), dimethyl sulfoxide (DMSO), benzene (BZ), and heptane (HT) are given 78, 40, 15, and 10%, respectively. Therefore, we studied the solvent effects on yields by using PM3 and ZINDO/1 parameter of semi-empirical method of HyperChem7.0 molecular modeling program.

Theoretical Study on Structural Properties of Triptan Derivatives (트립탄 유도체의 구조적 특성에 관한 이론적 연구)

  • Chul Jae Lee;Ki Young Nam
    • The Journal of the Convergence on Culture Technology
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    • v.9 no.4
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    • pp.503-508
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    • 2023
  • Tryptane derivatives are substances that treat acute migraines, and many studies have been conducted on analysis methods such as chromatography, electrochemistry, spectroscopy, and capillary electrophysiology. Recently, analytical chemists have become more interested in drug analysis and solving fundamental problems of biological importance. Therefore, in this study, the chemical properties of each derivative were investigated by calculating the total energy, band gap, electrostatic potential, and charge of Sumatriptan, Lizatriptan, Naratriptan, and Eletriptan using HyperChem8.0's semi-empirical PM3 method. As a result of this study, in the case of Sumatriptan, Naratriptan, and Eletriptan, chemical reactions are expected to proceed centering on oxygen and nitrogen atoms bonded to sulfur atoms. In addition, in the case of Rizatriptan without a sulfur atom, it was shown that the chemical reaction proceeds at the 17th and 19th nitrogens of the 5-membered heterocyclic compound.

Theoretical Study on Structural Properties of Phenthylamine Derivatives (페네틸아민 유도체의 구조적 특성에 관한 이론적 연구)

  • Lee, Chul Jae
    • The Journal of the Convergence on Culture Technology
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    • v.6 no.4
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    • pp.761-766
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    • 2020
  • Phenylamine derivatives are substances that have a biochemical action and are widely applied as psychotropic drugs. In particular, with regard to the quantitative analysis of substances such as ephedrine, amphetamine, pentermine, and dopamine, many previous studies such as electrochemical, vacuum ultraviolet method, and gas chromatography have been conducted. However, there have not been many studies on the structural characteristics of molecular units. Therefore, In this study, we used (HyperChem8.0's, HC) semi-empirical PM3 method to calculate the total energy, band gap, electrostatic potential, and net charge of ephedrine, amphetamine, pentamine and dopamine to investigate the chemical properties of each derivative according to the molecular structure change. The results showed that for total energy -43,171.8, -32,9538.3, -36,407.3 and -43,061.2 Kcal/mol, respectively, while for band gaps, 10.16379377, 9.9531666, 9.7878002 and 9.0589282 eV. Also, for electrostatic potentials, 1.301~-0.045, 1.694~0.299, 0.694~-0.158 and 1.587~-0.048 respectively. Finally, looking at the distribution of net charges, the oxygen atoms, nitrogen atoms and carbon atoms were -0.312~-0.242, -0.161~-0.051 and +0.13~-0.12 respectively. These results are expected to lead to chemical action centered on phenyl radicals and oxygen and nitrogen atoms common to phenethylamine derivatives.