• Bulletin of the Korean Chemical Society
• /
• 제3권1호
• /
• pp.1-4
• /
• 1982

A quantitative treatment of ${\pi}$-nonbonded and $n-{\sigma}^{\ast}$ interactions and through-bond coupling effect was attempted using n-butane, n-butyl radical, and tetramethylene diradical. Results of STO-3G level calculations showed that: (1) conformational preferences can be predicted quantitatively based solely on the additive effect of ${\pi}$-nonbonded and $n-{\sigma}^{\ast}$ interactions, the predominant effect being the ${\pi}$-nonbonded interactions, (2) $(n-{\sigma}^{\ast})_{anti}$ is destabilizing whereas $(n-{\sigma}^{\ast})_{syn}$ is weakly stabilizing, which are contrary to what we expect from the normal $n-{\sigma}^{\ast}$ interaction, (3) througb-bond coupling of the two radical lobes is destabilizing for the triplet but stabilizing for the singlet tetramethylene diradical.

• Bulletin of the Korean Chemical Society
• /
• 제30권10호
• /
• pp.2341-2344
• /
• 2009

Metallacyclodimers, [Ag(OTf)($L1)]_2$ and [Ag($L2)]_2(OTf)_2$ (L1 = 1,3-dibromo-2,2-bis[(isonicotinoyloxy)methyl] propane; L2 = 2,5-dimethyl-2,5-bis(isonicotinoyloxy)hexane) were constructed and characterized. The crystal structure of [Ag(OTf)($L1)]_2$ reveals a 32-membered cyclodimer, whereas that of [Ag($L2)]_2(OTf)_2$ shows a linked 34-membered cyclodimer chain via intercyclic argentophilic (Ag…Ag) interactions. [Ag(OTf)($(L1)]_2$ affords “intramolecular $\pi-\pi$ interaction cyclodimer” whereas [Ag($L2)]_2(OTf)_2$ produces a racemic mixture of “twisted cyclodimer”. Ring-conformation of the cyclodimers was affected via the competition of electrostatic interaction and argentophilic interaction.

• Transactions on Electrical and Electronic Materials
• /
• 제4권1호
• /
• pp.21-23
• /
• 2003

The washing effects on pretilt angle generation in a nematic liquid crystal (NLC), 4-n-pentyl-4'-cyanobiphenyl (5CB) on a rubbed polyimide (PI) surface with trifluoromethyl moiety have been successfully studied. The pretilt angle of 5CB is increased by the washing process on the rubbed PI surface. The surface tension on the rubbed PI surface increases with the rubbing strength RS and then saturated above RS: 150 mm. The pretilt angle of 5CB for all washing processes on the rubbed PI surface decreases with the surface tension. We have found that the pretilt angle of 5CB on the rubbed PI surface may be attributed van der walls (VDW) dispersion interaction between the LC molecules and the polymer surfaces having trifluoromethyl moieties.

• 한국전기전자재료학회논문지
• /
• 제17권6호
• /
• pp.661-667
• /
• 2004

The control of tilt angle for nematic liquid crystal (NLC) with negative and positive dielectric anisotropy on the rubbed homeotropic polyimide (PI) using baking method by hot plate equipment was investigated. LC tilt angle decreased with increasing baking temperature and time. Especially, the low LC tilt angle of positive type NLC (Δ$\varepsilon$＞0) on the rubbed homeotropic PI surface by increasing temperature and time was measured. The tilt angle of positive type NLC(Δ$\varepsilon$＞0) is smaller than that of the negative type (Δ$\varepsilon$＞0) on rubbed PI with increasing baking temperature and time. We consider that the tilt angle of NLC is decreased due to increasing the steric interaction between horizon component of permittivity $\varepsilon$ = of NLC and the stress of polymer side chain by high temperature. As the increase of baking temperature, we obtain that AFM (atomic force microscope) image of rubbed PI surface using Hot-plate method has formed better solid micro-groove structure than oven method.

• Asian-Australasian Journal of Animal Sciences
• /
• 제15권8호
• /
• pp.1170-1177
• /
• 2002

An experiment was conducted to assess the interaction between genotypes and dietary lysine content in commercial broiler chicks by measuring growth, and response to sheep red blood cells (SRBC) and Escherichia coli (E.coli) inoculation. Female chicks from four genotypes (A=Anak 2000; B=Hubbard; C=Cobb and D=Synthetic broiler) were fed four levels of lysine in diet from d old till the end of experiment. The lysine content of the diet was 9.61, 10.51, 11.41 and 12.31 g/kg. Body weights at 0, 14, 28 and 42 d of age and pen-wise feed intake till 14, 28 and 42 d of age were recorded. Production of antibody against SRBC and resistance to E.coli were measured at 5 d of post inoculation (PI) at 43 d of age. Also, response to phytohemaglutinin-P (PHA-P) was measured at 12 and 24 h of PI at 48 d of age. Genotype by dietary lysine interaction was significant for body weights at 14 and 28 d of age, but not at 42 d of age. Genotype by dietary lysine interaction was not significant for feed efficiency, for antibody titers against SRBC, and for air sac lesion score, relative bodyweight change, and relative weights of bursa and spleen in response to E.coli inoculation. However, a significant interaction was observed between the levels of lysine and dosage of SRBC for antibody titers. There was significant genotype by dietary lysine interaction for cutaneous basophilic hypersensitivity (CBH) response to PHA-P at 12 and 24 h of PI. It may be concluded that to obtain optimum body weight and immunity in commercial broilers the dietary lysine requirement may be recommended specific to the genotype.

• Bulletin of the Korean Chemical Society
• /
• 제35권5호
• /
• pp.1422-1432
• /
• 2014

Convergent all-electron multi-reference configuration-interaction (MRCI) calculations are performed for a lithium dimer with Kaufmann's Rydberg basis functions. A comparison of the results of these calculations with those of the effective core potential/core polarization potential (ECP/CPP) method and experimental data reveals the deficiency of the all-electron ab initio method. The deficiency is related to the mere 51.9% attainment of electron correlation for the ground state. The percent attainment of electron correlation for the first excited state is slightly better than that for the ground state, preventing us from obtaining better agreements with experimental data by means of increasing the size of basis sets. The Kaufmann basis functions are then used with the ECP/CPP method to obtain the accurate convergent potential energy curves for the $^1\prod_u$ states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the $X^2\sum_g$ and 1 $^2\prod_u$ states of the $Li{_2}^+$ ion and the Lu-Fano plot reveal a strong series-series interaction between the two $2snp{\pi}$ and $2pnp{\pi}$ Rydberg series. The QDCs are then used to resolve assignment problems in the literature. The reassignments, performed by Jedrzejewski-Szemek et al., of the dissociation product of the D $^1\prod$ state from (2s+3d) to (2s+3p) and that of the 6 $^1\prod_u$ from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their $2snp{\pi}$ Rydberg series as a $2snd{\pi}$ series. The state, assigned as 5p $^1\prod_u$ by Ross et al. and 4d $^1\prod$ by Jedrzejewski-Szemek et al., is assigned as the 7 $^1\prod_u$ state, correlated to the Li(2s) + Li(4f) limit.

• Macromolecular Research
• /
• 제16권8호
• /
• pp.725-733
• /
• 2008

Polyimide (PI) multilayer thin films were prepared by spin-coating from a poly(amic acid) (PAA) and poly(amic acid) ammonium salt (PAAS). PI was prepared from pyromellitic dianhydride (PMDA) and 4,4'-oxydianiline (ODA) PAA. Different compositions of PAAS were prepared by incorporating triethylamine (TEA) into PMDA-ODA PAA in dimethylacetamide. PI multilayer thin films were spin-coated from PMDA-ODA PAA and PAAS. The PAAS comprising cationic and anionic moieties were spherical with a particle size of $20{\sim}40\;nm$. Some particles showed layers with ammonium salts, despite poor ordering. Too much salt obstructed the interaction between the polymer chains and caused phase separation. A small amount of salt did not affect the interactions of the interlayer structure but did interrupt the stacking between chains. Thermogravimetric analysis (TGA) showed that the average decomposition temperature of the thin films was $611^{\circ}C$. All the films showed almost single-step, thermal decomposition behavior. The nanostructure of the multilayer thin films was confirmed by X -ray reflectivity (XRR). The LF 43 film, which was prepared with a 4:3 molar ratio of PMDA and ODA, was comprised of uniformly spherical PAAS particles that influenced the nanostructure of the interlayer by increasing the interaction forces. This result was supported by the atomic force microscopy (AFM) data. It was concluded that the relationship between the uniformity of the PAAS particle shapes and the interaction between the layers affected the optical and thermal properties of PI layered films.

• 대한화학회지
• /
• 제30권1호
• /
• pp.9-18
• /
• 1986

${\alpha}$-치환아세톤($CH_2XCOCH_3$, X = F, Cl, OH, SH 및 $NH_2$)의 상대적 형태안정성을 결정하기 위하여 MNDO 및 STO-3G계산을 수행하였다. 계산결과 cis형이 더 안정한 F 및 $NH_2$ 치환 아세톤의 경우를 제외하고 모두 gauche형에 해당하는 형태이성체가 안정함을 밝혔다. gauche형에 대한 안정성은 ${\sigma}_{cx}$와 ${\pi}_{co}^*$궤도간의 two-orbital-two-electron상호작용에 의한 것으로 생각되며 이것은 gauche형에서의 vicinal overlap이 상당히 크다는 점과 두 궤도간의 에너지간격이 작다는 점에서 비롯된다. 아울러 이러한 에너지간격의 좁힘현상은 ${\sigma}_{cx}^*$-${\pi}_{co}^*$궤도간의 hyperconjugation상호작용 때문에 ${\pi}_{co}^*$궤도가 낮아졌기 때문이다. 또한 gauche형에서의 여러가지 ${\sigma}-{\pi}$상호작용들은 X가 Cl 및 SH인 3주기 원자들에게 더 강함을 보였다. 한편 질소원자의 비결합궤도함수 $n_N$과 인접 C-C ${\sigma}$결합의 상호작용은 cis일 경우 보다 trans배향일 경우에 더 강하였다.

• Bulletin of the Korean Chemical Society
• /
• 제17권12호
• /
• pp.1117-1123
• /
• 1996

Chiral recognition models for resolving π-basic N-acyl-α-(1-naphthyl)alkylamines and π-acidic N-(3,5-dinitrobenzoyl)-α-amino alkyl esters on a (S)-tyrosine-derived chiral stationary phase (CSP) containing both π-basic and π-acidic interaction site have been proposed. In the models, the CSP was supposed to interact with the analytes through the π-π interaction between the 3,5-dinitrophenyl or the 3,5-dimethylphenyl group of the CSP and the 1-naphthyl or the 3,5-dinitrophenyl group of the analyte, and through the hydrogen bonding interaction between the appropriate N-H hydrogen of the CSP and the appropriate carbonyl oxygen of the analyte. In this instance, the alkyl substituent of the pertinent enantiomer of the analyte was found to intercalate between the adjacent strands of the bonded phase and consequently control the trends of the separation factors.

• 공업화학
• /
• 제9권2호
• /
• pp.185-192
• /
• 1998

네 종류의 폴리아믹산(PPA)은 서로 다른 구조의 디아민들인 3,3'-diaminodiphenyl sulfone(3,3'-$DDSO_2$), 4,4'-diarrinodiphenyl sulfone(4,4'-$DDSO_2$), 4,4'-methylene dianiline(4,4'-MDA) 및 4,4'-oxydianiline(4,4'-ODA)와 디안하이드라이드인 3,3', 4,4'-benzophenone tetracarboxylic dianhydride (BTDA)를 용매인 DMAc를 이용하여 합성되었다. 이들의 폴리아믹산(PAA)을 이용하여 poly[2,2-(m-phenylene)-5,5'-bibenzimidazole](PBI)와 용액 블렌딩하여 Blend-I, II, III, 그리고 IV로 칭하였으며, 이에 대한 시료를 필름이나 분말로 제조한 PBI/PAA 시스템을 예상된 $T_g$보다 높은 온도에서 열경화시켜 PBI/PI 블렌드로 전환시킨후 PI 합성시 사용된 디아민의 분자구조 변화에 따른 블렌드의 상용성과 그 상호작용의 상대적인 세기를 살폈다. 이로부터 본 연구에서 이용된 네 개의 블렌드들은 상용성을 보였으며, 이들 상용성을 가져다주는 상호작용의 세기는 Blend-III와 Blend-IV가 Blend-I와 Blend-II보다 큼을 보였다. 이와 같이 블렌드에 사용된 PI의 구조변화에 따라 상호작용이 다른 것은 PI합성시에 사용된 디아민의 구조에서 페닐링 사이에 존재하는 linkage인 O나 $CH_2$보다는 $SO_2$가 존재할 때 블렌드를 이루는 두 고분자사이의 상호작용인 수소결합력을 약화시키는 spacer로 작용하였다고 판단된다.