• Title/Summary/Keyword: 전자친화도

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Ab Initio Studies on Proton Affinities of Substituted Furans (치환 퓨란의 양성자 친화도에 대한 Ab Initio 연구)

  • Lee, Gab Yong;Lee, Hyun Mee
    • Journal of the Korean Chemical Society
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    • v.42 no.4
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    • pp.391-397
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    • 1998
  • The geometry of furan, relevant to the binding of bis-furan lexitropsin that contains this ring to the base pair of minor groove of DNA, is optimized by semiempirical (MNDO) and ab initio (Hartree-Fock) methods. The proton affinity and electronic structure are evaluated at the 6-31G and $6-31G^{\ast}$ level of theory for the optimized geometry. The proton affinities are also studied for various substituted furans with the electrondonating and -withdrawing groups to estimate the substituent effect on the proton affinity of furans. It has been found that the electron-donating substituents increase the proton affinity of furan, whereas the electron-withdrawing substituents decrease it. This result can be explained with atomic charge and electron density at oxygen of substituted furans.

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Ab Initio Studies on Proton Affinities of Substituted Oxazoles (치환 옥사졸의 양성자 친화도에 대한 ab initio 연구)

  • Lee, Hyun-Mee;Lee, Song-Eun;Chang, Mahn-Sik;Park, Byung-Kak;Lee, Gab-Yong
    • Journal of the Korean Chemical Society
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    • v.39 no.7
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    • pp.493-500
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    • 1995
  • The geometry optimization of oxazole, relevant to the binding of lexitropsin that contains this ring to the base pair (G-C sequence) of minor groove of DNA, is performed with the aid of MM+ and ab initio (Hartree-Fock) calculations. The proton affinity and electronic structure are calculated at the 6-31G and $6-31G^{\ast}$ level for the optimized geometry. The proton affinities are also studied for various substituted oxazoles with the electron-donating and -withdrawing groups to estimate the substituent effect on the proton affinities of oxazoles. It is shown that the electron-donating substituents increase the proton affinity of oxazole, while the electron-withdrawing substituents decrease it. This result can be explained with atomic charge and electron density at oxygen of substituted oxazoles.

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DFT Studies on the Proton Affinities of Oxazole (옥사졸의 양성자 친화도에 대한 DFT 연구)

  • Lee, Hyun-Mee;Lee, Gab-Yong
    • Journal of the Korean Chemical Society
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    • v.51 no.1
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    • pp.7-13
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    • 2007
  • The oxazole plays an important role in the binding of lexitropsin to the guanine-cytosine base pair from minor groove of DNA. The geometry optimization is performed with DFT calculations for the two possible conformations of the protonated oxazole. The proton affinities are calculated at B3LYP level of theory with 6-31G* basis set for the optimized geometry. It is found that the proton affinites of the conformations in which the oxazole nitrogen is the protonation center are greater than that of the conformations in which the oxazole oxygen is the protonation center. This result is in good agreement with molecular electrostatic potential (MEP) contour map. The proton affinities are also studied for various substituted oxazoles with the electron-donating and -withdrawing groups to estimate substitutent effect on the proton affinity at the hydrogen bonding site of the oxazoles. it is shown that the electron-donating substituents increase the proton affinity of oxazole, while the electron-withdrawing substituents decrease it.

A Study on the Educational Problems for the Eco-friendly Development (환경친화적 개발을 위한 교육문제에 관한 연구)

  • Kim, Haeng-Jo
    • The Journal of the Korea institute of electronic communication sciences
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    • v.6 no.6
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    • pp.939-950
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    • 2011
  • Eco-friendly development is inevitable for eradicating poverty in developing countries. In order to make Eco-friendly development a worldwide movement, we have to provide education for Eco-friendly development. There are, however, many problems in achieving education for Eco-friendly development. In conducting human education, there should be a certain philosophy as a foundation. The Earth charter, which people from various countries have developed since the World Summit on Eco-friendly Development and on which they have gained an international consensus, including consensus from NGOs, should serve as a foundation to conduct education for peace, human rights and environment. In this paper, I have discussed first the loss of Sustainability, second the loss of the view that human development is the basis for education, third the decline of literacy, fourth the decline of education for women, fifth excessive emphasis on knowledge and rote learning, and sixth the deviation from quality-of-life education.

RENETEC Small Hydropower Technology in Close-To-Nature Concept (신환경 개념의 레네테크 소수력 발전기술)

  • Blomeier, Max
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2001.07a
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    • pp.19-22
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    • 2001
  • 물(수력)은 환경친화적이며 고갈되지 않는 재생에너지이고 잠재력과 활용성이 높은 대체에너지입니다. 레네테크는 독일의 전문기술진이 연구개발한 특허 출원된 3가지 핵심기술을 결합하여 그간 문제가 된 대체에너지의 경제성가지도 충족시키는 새로운 개념의 저비용 고효율의 수(조)력 발전기를 탄생 시켰습니다.

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Ab Initio Studies on Proton Affinities of Substituted Thiazoles (치환 티아졸의 양성자 친화도에 대한 Ab Initio 연구)

  • Lee, Gap Yong;Lee, Hyun Mee
    • Journal of the Korean Chemical Society
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    • v.42 no.1
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    • pp.1-8
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    • 1998
  • Molecular electrostatic potential (MEP) of the thiazole, relevant to the binding of lexitroposin that contains thiazole ring to the base pair of minor groove of DNA is obtained from the results of ab initio calculation. The geometry optimization for the two possible conformations of protonated thiazoles is performed with the aid of MNDO and ab initio calculations. The proton affinities are calculated at the 6-31G and 6-31G basis set for the optimized geometry. The proton affinities are also studied for various substituted thiazoles with the electron-donating and electron-withdrawing groups to estimate substituent effect on the proton affinity of thiazoles. It is found that the thiazole with nitrogen atom aligned inward to the DNA minor groove exhibit higher proton affinity and electron-donating substituents increase the proton affinity of thiazoles.ĀȀꃏ?⨀缾ĀȀ會ĀȀ?⨀ꖓĀĀȀ會ĀȀ僐?⨀聥ꖓĀĀȀ會ĀȀ꣐?⨀聐缾ĀȀ會ĀȀÑ?⨀ၑ缾ĀȀ會ĀȀ壑?⨀ꁑ缾ᨀĀꀏ會Āꀏ냑?⨀⡒缾᐀Āꀏ會Āꀏ࣒?⨀끒缾ᰀĀꀏ會Āꀏ惒?⨀ꁩꖓȀĀꀏ會Āꀏ룒?⨀⡪ꖓሀĀꀏ會Āꀏდ?⨀ᤐ돀삺?⨀塨?⨀飣?⨀돐룣?⨀偠잖⨀샣?⨀줏덐탣?⨀젏ꠏܞȌ蠀ᥲ⴯ͧMolecua及컲ࡔȏᰗۊऀںMolecular electrostatic potential (MEP) of the thiazole, relevant to the binding of lexitroposin that contains thiazole ring to the base pair of minor groove of DNA is obtained from the results of ab initio calculation. The geometry optimization for the two possible conformations of protonated thiazoles

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