전자 부족 올레핀의 고리화 반응에서 반응성과 입체 선택성의 결정에 관한 이론적 연구

柳根培,丁奎昌 청주대학교 산업과학연구소 1989 産業科學硏究 Vol.7 No.-

The reactivity and stereoselectity were investigated by application of pnriary oriltal interaction and π - non- bonded secondary orbital interaction in the cycloaddition reactions of cyclopentadiene with electron-deficient olefins. The reactivity was decreased by order as follows ; β - sulfonyl nitro olefin >β - sulfeny1 nitro olefin >β - sulfinyl nitro olefin >sulfonyl olefin. The tendency was especially due to cyclopentadiene(HOMO)-disubstituted olefin (LUMO) interaction . Also the stereoselectivity was predominantly controlled by the "repulsive/attractive" π-NSOI between substituents of olefin and nonbon- ded secondary reaction centers of cyclopentadiene. It was found that a simple equation cosidering the above mentioned interaction only, △△E_(π)^(1/2) _ NSOI(endo- exo), gave good stereoselectivity in accordance with the experiments and thus the equation could be useful tool for determining stereoselectivity in the cycloaddition reactions.

Carbonate 및 Thiolcarbonate의 열분해 반응메커니즘에 관한 이론적인 연구

류근배 청주대학교 2004 産業科學硏究 Vol.22 No.1

AM1 semi-empirical MO calculations were performed to investigate the mechanism and activation barriers for pyrolytic reactions of carbonates and thiolcarbonates. The potential energy profiles for this reaction were composed of two TSs and two intermediates with reactant and product. The first TS was a cyclic six-membered ring and the second TS was a four-membered ring. The former was higher than the latter. Thus The formation of the first TS was the rate-controlling step(GS→TS₁). The trend of experimental relative rate was predominantly determined by bond order of C_(α)X, ρ_(C_(α)X), and thus a bond order could be useful tool for expecting the relative rate of pyrolytic reactions. The activation barrier was decreased in order of Et < Pr^(i) < Bu^(t) and thus gave a good tendency in accord with the experimental rate coefficient.

비닐보란의 반응성에 관한 ab initio MO 연구

류근배 청주대학교 산업과학연구소 1996 産業科學硏究 Vol.14 No.-

The reactivity was investigated by ab initio SCF MO method in the Diels-Alder reactions between cyclopentadiene and vinylboranes. The mode of this reactions is normal electron demand type reaction The reactivity is controlled by the cyclopentadiene(HOMO)-vinylboranes(LUMO) interactions and increased by order as follows: trivinylborane < vinyl-9-BBN < vinyl-DMB < dimethylvinylborane. Thus the order of reactivity is accord with the experimental results excepting vinyl-DMB.

(E)-hydroximoyl chloride의 산 촉매 이성질화반응 메커니즘에 관한 이론적인 연구

류근배 청주대학교 산업과학연구소 2001 産業科學硏究 Vol.18 No.2

AM1 Semi-empincal MO Calculations were performed to investigate the acid-catalyzed isomerization of (E)-hydroximoyl chloride. It was found that the immonium ion rotation mechanism had the large rotational barrier(18.64 ㎉/㏖) in the process (_(11)) but the nucleophilic catalysis mechanism had no activational barrier in the process (_(1)) and thus the latter was energetically more advantageous than the former Especially in the process (_(1)), the nucleophilic attack of Cl^(-) to E-immonium ion(Ⅱ) could be easily occurred due to the large atomic charge of carbon atom, and also the elimination of Cl^(-) could easily be occurred because of (n-σ^(*)) anti interaction between lone pair of N atom and antibond of C-Cl bond in the TS.

體力章 種目 点數와 IQ와의 關係

柳根培,鄭星台 圓光大學校 附設 體力科學硏究所 1977 體力科學硏究 Vol.1 No.-

This study was performed to find out if there is any selationship between physical fitness test score and I. Q Subjects were 224 boys in junior highschool physical fitness tests were administerd with standerd tests battery, and analyzed. I. Q tests used in in this study were done by class room teacher. An attempts was made to relate two factor each other with statistic method. Results of the study can he submmarized as follows. 1. Physical performances which require only speed endurance and flexibility do not seem to have any relationship with I. Q tests score. 2. Physical performances which require coordination seem to have some relationship with I. Q tests score. 3. In generarl, physical performance appears to be related iu any how to mental function.

실리콘 함유 화합물과 니트로 올레핀 반응의 배향화학과 반응성

柳根培 청주대학교 산업과학연구소 1985 産業科學硏究 Vol.3 No.-

The regiochemistry was studied by FMO theory in reactions of silyloxy-dienes with nitro-olefins. For elucidating satisfactorily its regioselectirity, primary orbital interaction played more important role than secondary orbital interaction. Especially, HERNCON and ANH methods, in which energy gap is predominantly considered, produced a good regioselectivity in accord with experimental results. The Inversion of its regioselectivity by NO₂ substituent was due to its lowering effect of orbital energy and alteration of polarization of LUMO coefficient.

1-Vinyl cycloalkene과 Methyl propiolate 간의 반응에서 배향성에 대한 고리형치환기의 크기효과

柳根培 청주대학교 산업과학연구소 1984 産業科學硏究 Vol.2 No.2

The regioselectivity was studied by FMO theory in reactions of 1-vinyl cycloalkene with methyl propiolate. For elucidating satisfactorily its regioselectivity, not only primary orbital interaction and 1st secondary orbital interaction of butadiene moiety, but also 2nd secondary orbital interaction of ring substituent had to be considered. Especially, 2nd secondary orbital interaction played an important role in deciding its regioselectivity. As ring size n increases, ratio of ortho regioisomer to meta one also increases. This increment is due to the contribution of 2nd secondary orbital interaction. As n increases attractive 2nd secondary orbital interaction increases by (n-1). The (-CH_(2)-)_(n) group of ring substituent forms π-isocon/ugate system and acts as π-electron sink. In consequence, as n increases, electron-donating ability of (-CH_(2)-)_(n) decreases.

수용성 고분자 용액의 유성학적 특성 (Ⅰ)

柳根培,金英植 청주대학교 산업과학연구소 1985 産業科學硏究 Vol.3 No.-

Measurement were taken of the bulk rheological properties of concentrated suspensions of CaCO₃ Particulates in PVA and HEC solutions using a rotational viscometer (HAAKEROTOVISCO). The variation of apparent viscosity with concentration and temperature is illustrated. PVA suspension of calcium carbonate showed Newtonian behavior and HEC suspenion of calcium carbonate showed shear thinning behavior.

단일 치환 술피닐 히드라진의 형태 안정성에 대한 이론적 연구

류근배 청주대학교 산업과학연구소 1998 産業科學硏究 Vol.15 No.3

AM1 semi-empirical MO calculations were performed to investigate the main factors determining the geometrical stability of N-sulphinylhydrazines; RHNNSO where R= H, methyl, C1, vinyl. It was found that though through-space π-nonbonded interactions contributed to one-electron factor for methyl- and vinyl-substituted N-sulphinylhydrazines, steric factor preferentially played an important role in determining its conformational stabilities. But for C1-substituted N-sulphinylhydrazine through-bond interctions contributed to one-electron factor and thus predominantly plyed an important role in determining the conformational stability.

Tropone과 Diene의 (6+4)고리화 반응의 배향선택성에 관한 AM1연구

류근배 청주대학교 산업과학연구소 2001 産業科學硏究 Vol.18 No.2

AM1 semi-empirical MO calculations were performed to investigate theoretical method for determining the regioselectivities in the (6+4) cycloaddition reactions between substituted-tropones and simple dienes. It was found that theoretical activation enthalpy calculations gave a good regioselectivities in accordance with the experiments and thus could be a useful tool for determining the regioselectivities in the (6+4) cycloaddition reactions.