• Bulletin of the Korean Chemical Society
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• 제34권1호
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• pp.179-187
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• 2013

We describe newly developed software named KPACK for relativistic electronic structure computation of molecules containing heavy elements that enables the two-component ab initio calculations in Kramers restricted and unrestricted formalisms in the framework of the relativistic effective core potential (RECP). The spin-orbit coupling as relativistic effect enters into the calculation at the Hartree-Fock (HF) stage and hence, is treated in a variational manner to generate two-component molecular spinors as one-electron wavefunctions for use in the correlated methods. As correlated methods, KPACK currently provides the two-component second-order M${\o}$ller-Plesset perturbation theory (MP2), configuration interaction (CI) and complete-active-space self-consistent field (CASSCF) methods. Test calculations were performed for the ground states of group-14 elements, for which the spin-orbit coupling greatly influences the determination of term symbols. A categorization of three procedures is suggested for the two-component methods on the basis of spin-orbit coupling manifested in the HF level.

• Bulletin of the Korean Chemical Society
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• 제20권4호
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• pp.427-430
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• 1999

The Grignard coupling reaction of bis(chloromethyl)diorganosilanes [(ClCH2)2SiR1R2: R1 = R2 = Me, la; R1 = Me, R2 = Ph, lb; R1 = R2 = Ph, lc] with diorganodichlorosilanes [(Cl2SiR3R4: R3 = R4 = Me, 2a; R3 = Me, R4 = Ph, 2b; R3 = R4 = Ph, 2c] at THE reflux temperature gave the intermolecular C-Si coupling product of 1,1,3,3-tetraorgano-1,3-disilacyclobutanes 3a-f in poor to moderate yields ranging from 7% to 50% along with polydiorganosilapropanes. The cyclization reaction of la-c with methyl-substituted dichlorosilanes 2a, b gave 1,3-disilacyclobutanes 3a-c, e, d in moderate yields (42-50%), while the same reaction with dichlorodiphenylsilane (2c) to 1,3-disilacyclobutanes 3d, f resulted in low yield (7-18%) probably due to the steric hindrance of two-phenyl groups on the silicon of 2c.

• Bulletin of the Korean Chemical Society
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• 제17권5호
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• pp.452-457
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• 1996

The effects caused by the ionization on the electronic structure and geometry on C60 are studied by the modified Su-Schriffer-Heeger (SSH) model Hamiltonian. After the ionization of C60, the bond structure of the singly charged C60 cation is deformed from Ih symmetry of the neutral C60 to D5d, C1, and C2, which is dependent upon the change of the electron-phonon coupling strength. The electronic structure of the C60+ cation ground state undergoes Jahn-Teller distortion in the weak electron-phonon coupling region, while self-localized states occur in the intermediate electron-phonon region, but delocalized electronic states appear again in the strong electron-phonon region. In the realistic strength of the electron-phonon coupling in C60, the bond structure of C60+ shows the layer structure of the bond distortion and a polaron-like state is formed.

• Bulletin of the Korean Chemical Society
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• 제21권12호
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• pp.1227-1232
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• 2000

Near the conical intersection for the 1,2 $^{2}A'$ states of $H_3$ the derivative coupling vector is calculated and analyzed on the plane of internal coordinates, (U,V) or its polar coordinates $(S{\theta})$, based on the squares of the internuclear distances. It is shown that in the vicinity of the conical intersection the derivative coupling vector behaves like ${\theta}/2S$, which is responsible for the sign changes of the real-valued electronic wave function when the nuclear configuration traverses a closed path enclosing a conical intersection. The analytic property of the wave functions is studied and especially the observation of the sign change in the configuration state function (CSF) coefficients of the real-valued electronic wave functions is demonstrated.

• Elastomers and Composites
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• 제26권2호
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• pp.115-122
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• 1991

Polychloroprene rubber was moisture-cured after treating them with silane coupling agents such as 3-mercaptopropyltrimethoxysilane(MPS), 3-methacryloxypropyltrimethoxysilane(MAS) and vinyltriethoxysilane(VES), especially MPS. The cure reaction is composed of two steps. The first is the reaction between chlorine atoms of CR and silane coupling agents. The second is the formation of cross-links which are siloxane linkage. The linkage is formed by the condensation of silanol groups which are produced by the hydrolysis of alkoxysilyl groups. The first reaction was kinetically studied and the reactivity of CR to silane coupling agents was determined in previous literature. Crosslinking density and mechanical properties of the moisture-cured elastomer filled with silica or non-filled were studied and the feasibility of this cure system was discussed.

• Bulletin of the Korean Chemical Society
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• 제31권1호
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• pp.250-252
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• 2010

• Korean Chemical Engineering Research
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• 제54권2호
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• pp.163-170
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• 2016

고분자 필름의 친수성을 향상시키기 위하여 우수한 친수성을 보이는 코팅 용액을 졸-겔법으로 합성하였다. 코팅 용액은 입자 직경이 15 nm 크기의 콜로이드 실리카에 다양한 실란커플링제인 아미노실란, 에폭시실란과 아크릴실란을 각각 반응시켜 제조하였다. 콜로이드 실리카에 아미노실란을 첨가한 코팅 용액은 바로 겔화가 진행되어 코팅 용액을 제조할 수 없었다. 반면에 에폭시실란을 첨가한 코팅 용액은 실란커플링제/콜로이드 실리카의 질량분율(R값)이 0.10~0.15에서 접촉각 $10{\sim}15^{\circ}$의 우수한 친수성을 나타내었다. 또한 아크릴실란을 첨가한 코팅 용액은 R값이 0.03~0.07에서 $5{\sim}10^{\circ}$의 접촉각을 나타내어 아미노실란과 에폭시실란을 사용했을 때 보다 우수한 친수성을 나타내었다.

• Bulletin of the Korean Chemical Society
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• 제28권7호
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• pp.1159-1166
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• 2007

New unsymmetrical trans-stilbenes have been prepared by the sequential coupling reactions of bromobenzenesulfonate with formylarylboronic acids, benzylphosphonates and arylmagnesium bromides and characterized. The nickel-catalyzed reactions of stilbenesulfonates with aryl Grignard reagents produced the corresponding stilbenes via the nucleophilic aromatic substitution of the neopentyloxysulfonyl group by aryl nucleophiles. The great chemoselectivity of the alkyloxysulfonyl group allows the stepwise construction of unsymmetrical trans-stilbenes possessing terphenyl moieties. This procedure appears to be a promising and conceptually straightforward route for the parallel synthesis of various unsymmetrical stilbenes as well as other highly conjugated hydrocarbons.

• 대한화학회지
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• 제21권4호
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• pp.256-261
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• 1977

새로이 合成한 화합물인 trans-2-butenedial bishydrazone의 AA'BB' 型 NMR 스펙트럼에 나타난 피이크는 모두 2개의 line이 重疊되어 있어서 보통의 방법으로는 internal check이 불가능하다. 5가지 파라미터 ${\delta}$, K, M, N, L을 漸次的으로 변화시켜 二重線의 中間點이 실제 line의 위치에 接近하게끔 함으로써 정확한 line의 位置를 알아내었으며 그 결과로부터 chemical shift와 coupling constant의 값을 구하였다.

• Carbon letters
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• 제16권1호
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• pp.34-40
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• 2015

In this study, in order to improve the thermal and electrical properties of epoxy/graphene nanoplatelets (GNPs), surface modifications of GNPs are conducted using silane coupling agents. Three silane coupling agents, i.e. 2-(3,4-epoxycyclohexyl)-ethyltrimethoxysilane (ETMOS), 3-glycidoxypropyltriethoxysilane (GPTS), and 3-glycidoxypropyltrimethoxysilane (GPTMS), were used. Among theses, GPTMS exhibits the best modification performance for fabricating GNP-incorporated epoxy composites. The effect of the silanization is evaluated using transmission electron microscopy (TEM), scanning electron microscopy, thermogravimetric analysis, and energy dispersive X-ray spectroscopy. The electrical and thermal conductivities are characterized. The epoxy/silanized GNPs exhibits higher thermal and electrical properties than the epoxy/raw GNPs due to the improved dispersion state of the GNPs in the epoxy matrix. The TEM microphotographs and Turbiscan data demonstrate that the silane molecules grafted onto the GNP surface improve the GNP dispersion in the epoxy.