• Bulletin of the Korean Chemical Society
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• 제30권10호
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• pp.2233-2239
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• 2009

In the present study, firstly, the variations of the geometric parameters induced by different substituents on boroxine skeleton (symmetrically H, $CH_3$, Cl, F, $NO_2$ substituted boroxines) are investigated by using B3LYP/6-31G(d,p), RHF/6-31G(d,p), and MP2/6-31G(d,p) levels of the theory. The second objective is to estimate the substituent effect on the molecular aromaticity of boroxine derivatives using energetic and NICS criteria. Moreover, the effects of different theoretical levels on NICS values have been investigated in a systematic approach. Lastly, a rotational analysis has been performed to investigate the effect of rotation around the B-Me and B-$NO_2$ bonds on total energy of the system. It has been found that electron withdrawing substituents contribute the aromaticity of boroxine affirmatively. Conversely, electron donors make the system less aromatic. Also, the theoretical vibrational spectra for these boroxine derivatives are presented and compared with the experimental data from the literature.

• 한국유기농업학회지
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• 제14권2호
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• pp.179-189
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• 2006

재식거리에 따른 옥수수의 광합성율의 차이를 보면, 이식 후 23일째(5월 31일)에 재식거리 $40{\times}40cm$에서 제일 낮게 나타났으나, 시일이 지나면서 식물체의 내염성 증가로 광합성율이 큰 차이는 보이지 않았다. 식물체의 생육특성의 차이를 보면, 이식 후 23일째(5월 31일)에 염류의 영향으로 재식거리 $40{\times}40cm$에서 생육저해가 나타났지만, 시일이 지나면서 왕성한 생장을 보였다. 식물체내의 염분함량의 차이를 보면, 대체로 재식거리 $40{\times}40cm$에서 다른 재식거리보다 높은 경향을 보였으며, 염류흡수 차이를 보면 $K^{+}$ 함량이 다른 염류함량보다 훨씬 높게 나타났다. 옥수수의 재배에 따른 토양의 제염효과를 보면, 재식거리 $30{\times}30cm$에서 $K^{+}$는 28%, $Ca^{2+}$는 36.6%, $Mg^{2+}$는 30.6%, $Na^{+}$는 22.9%로 이식 후 37일째(6월 14일)에서 이식 후 23일째(5월 31)에 비해 현저하게 감소하였다. 또한 표토의 염류함량이 심토보다 높게 나타났다.

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.1274-1274
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• 2001

An anharmonicity is a fundamental quantity shaping the potential for stretching OH vibration in phenol and its derivatives. The phenomenon is examined both by experimental and theoretical methods. FT-IR and NIR spectra of series of phenols derivatives were measured in the range of fundamental and first two Overtones of $_{s}(OH)$ Vibrations in $CCl_4$ solutions. The electronic influence of substituents on the analyzed frequencies is discussed and correlated with $pK_{a}$ parameters. Ab initio MP2/6-31G(d,p) and B3LYP/6-31G(g,p) calculations of the potential for proton movement in OH group were performed. Equilibrium structures were also determined. The frequencies of fundamental and overtones were calculated by Numerov-type procedure. The results of calculations are compared with the experimental data. The best linear correlations were obtained for the results of MP2/6-31G(d,p) calculations. It was shown that some structural parameters are especially sensitive on substitution. The linear correlations were found between those parameters and spectroscopic data. The results of calculation are compared with available crystallographic data.

• Smart Structures and Systems
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• 제6권8호
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• pp.975-989
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• 2010

Based on the theory of piezo-elasticity, the paper obtains the exact solutions of functionally graded piezoelectric hollow cylinders with different piezoelectric parameter $g_{31}$. Two kinds of piezoelectric hollow cylinders are considered herein. One is a multi-layered cylinder with different parameter $g_{31}$ in different layers; the other is a continuously graded cylinder with arbitrarily variable $g_{31}$. By using the Airy stress function method with plane strain assumptions, the exact solutions of the mechanic and electrical components of both cylinders are obtained when they are subjected to external voltage (actuator) and pressure (sensor), simultaneously. Furthermore, good agreement is achieved between the theoretical and numerical results, and useful conclusions are given.

• Bulletin of the Korean Chemical Society
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• 제27권4호
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• pp.508-514
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• 2006

In this study, we have performed ab initio computer simulations to investigate the conformational and complexation characteristics of the trimethyl ether of p-tert-butylmonodeoxycalix[4]arene (6) with a potassium ion. The structures of different conformers of 6 and their potassium complexes were optimized by using ab initio RHF/6-31G and B3LYP/6-31G(d,p) methods. The relative stability of the various conformers of the uncomplexed 6 is in following order: cone (most stable) > 1-partial-cone ~ 2i-partial-cone > 2-partial-cone ~ 1,3-alternate > 3i-partial-cone. However, the relative stability of the conformational complexes of 6 with $K^+$ is in the following order: 2-partial cone ~ 1,3-alternate > cone > 3-partial cone > 1-partial cone (least stable). The highest binding strengths of 2-partial-cone and 1,3-alternate complexes originate from two strong cation-$\pi$ interactions and two strong cation-oxygen interactions in the complex of 6+$K^+$. Due to the cation-$\pi$ interactions, the calculated C-C bond distances in the arenes of the $K^+$-complexes are about 0.0048 $\AA$ longer than the values of their isolated hosts.

• 생명과학회지
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• 제24권10호
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• pp.1102-1109
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• 2014

청국장은 혈전용해능효과, 항산화효과, 항암효과 등의 여러 가지 기능성을 가지고 있으나 특유의 불쾌취로 인해 어린이들은 좋아하지 않는다. 청국장의 GABA함량과 풍미를 증진시키기 위하여 B. subtilis MC31과 L. sakei 383을 이용하여 혼합배양조건을 연구하였다. 두 균주의 비율이 1:1일 때 불쾌취가 크게 감소되었으며 점질물의 양과 점도는 일반 청국장과 비슷하였다. B. subtilis MC31과 L. sakei 383으로 $37^{\circ}C$에서 72시간동안 발효하여 얻어진 청국장의 GABA함량이 가장 높게 나타났다. 한편, 청국장 발효 기간 동안 혼합 발효 청국장의 생균수는 B. subtilis MC31가 6일째에 최대치(log 9.13 CFU/g)를 나타냈으며 L. sakei 383은 2일째에 최대치(log 6.78 CFU/g)를 나타내었다. 혼합 발효 청국장의 일반성분으로 수분은 61.71%, 조회분은 2.05%, 조단백은 17.54%, 조지방은 8.36%, 조섬유는 1.95% 의 함량을 나타내었다. 아미노태질소는 혼합 발효한 청국장이 B. subtilis MC31을 단일 발효한 청국장보다 함량이 낮았으며 암모니아태 질소와 환원당은 혼합 발효한 청국장이 일반 삶은 콩보다 함량이 높았다. 아미노산 분석기로 측정된 Glutamic acid와 GABA의 함량은 각각 1.40 mg/g 과 0.47 mg/g 이었다.이러한 결과를 보아 단일발효보다 B. subtilis MC31과 L. sakei383를 1:1 혼합발효시 불쾌취가 줄고 발효가 진행됨에 따라 GABA함량이 가장 높게 증가하는 것을 알 수 있었다.

• 한국식품과학회지
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• 제6권1호
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• pp.6-11
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• 1974

Four new compounds; 2,2'-methylene-bis [3, 4, 6-trichloro ${{\beta}-(o-nitroanilino)$ propionoxy} benzene]; m.p. $200{\sim}202^{\circ}C,\;C_{31}H_{22}O_8N_4Cl_6$ 2,2'-methylene-bis [3, 4, 6-trichloro ${{\beta}-(p-nitroanilino)$ propionoxy} benzene]; m.p. $168-170^{\circ}C,\;C_{31}H_{22}O_8N_4Cl_6$ : 2,2'-Methylene-bis [3, 4, 6-trichloro ${{\beta}-(o-chloro-p-nitroanilino)$ propionoxy} benzene]; m.p. $170.5-172.5^{\circ}C,\;C_{31}H_{20}O_8N_4Cl_8$ : 2,2'-Methylene-bis [3, 4, 6-trichloro ${{\beta}-(c-methyl-p-nitroanilino)$ propionoxy} benzene]; m.p. $163-164^{\circ}C,\;C_{33}H_{26}O_8N_4Cl_6$-were synthesized by Mannich reaction from 2,2'-Methylene-bis (3, 4, 6-trichloroacetoxy benzene) and their antimicrobial activities against the microorganisms Staphylococcus aureus, Escherichia coli, Bacillus subtilis Natto, Brevibacterium ammoniagenes, Candida tropicalis, Rhodotorula glutinis, Pseudomonas ovalis, Aspergillus candidus Link, Aspergillus awamori Nakazawa. Aspergillus niger var. Tieghem, Aspergillus usami Sakakuchi, Penicillium notatum-were tested. 2,2'-methylene-bis [3, 4, 6-trichloro ${{\beta}-(o-nitroanilino)$ propionoxy} benzene] showed a strong antimicrobial activity against Bacilus subtilis Natto and Brevibacterium ammoniagenes.

• Current Research on Agriculture and Life Sciences
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• 제31권1호
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• pp.61-64
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• 2013

본 실험은 한국에서 여름철 동안 야간 고온이 스프레이국화의 개화기간에 미치는 영향을 확인하기 위해 수행하였다. 2005년 실험결과에 따르면, 단일기간 중 야간 온도가 $25^{\circ}C$ 이상 지속된 기간은 23.6일로 조사되었고 개화가 지연된 기간은 22일로 조사되었다. 유사한 결과가 2006년에도 조사되었는데, 단일기간 중 야간 온도가 $25^{\circ}C$ 이상 지속된 기간은 23.6일, 개화지연 기간은 23일로 조사되었다. 2007년 결과도 단일기간 중 야간 온도가 $25^{\circ}C$ 이상 지속된 기간은 31.9일, 개화지연 기간은 31일로 조사되었다. 결론적으로 2005년부터 2007년까지의 결과에 따르면, 스프레이국화 'Euro' 품종에서 야간에 고온과 개화기간지연 사이에 특별한 상관관계가 있을 것으로 추정된다.

• Bulletin of the Korean Chemical Society
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• 제35권8호
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• pp.2311-2316
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• 2014

Conformations and vibrational frequencies of the racemic (2RS,3RS)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol-(I) [(2RS,3RS)-(I)], a precursor of benzovesamicol analogues, have been carried out using various DFT methods (M06-2X, B3LYP, B3PW91, PBEPBE, LSDA, and B3P86) with basis sets of 6-31G(d), 6-31+G(d,p), 6-311+G(d,p), 6-311++G(d,p), cc-pVTZ, and TZVP. The LSDA/6-31G(d) level of theory shows the best performance in reproducing the X-ray powder structure. However, the PBEPBE/cc-pVTZ level of theory is the best method to predict the vibrational frequencies of (2RS,3RS)-(I). The potential energy surfaces of racemic pairs (2RS,3RS)-(I) and -(II) are obtained at the LSDA/6-31G(d) level of theory in the gas phase and in water. The results indicate that (2RS,3RS)-(I) are more stable by ~0.75 kcal/mol in energy than (2RS,3RS)-(II) in water, whereas conformer AIIg and BIIg are more stable by ~0.04 kcal/mol than AIg in gas phase. In particular, the hydrogen bond distances between the N of piperazine and the OH of tetrahydronaphthalen become longer in gas, compared with those in the water phase. Vibrational frequencies calculated at the PBEPBE/cc-pVTZ level of theory in the gas phase are larger than those in water, whereas their intensities in the gas phase are weaker than those in water.

• 한국생물공학회:학술대회논문집
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• 한국생물공학회 2005년도 생물공학의 동향(XVII)
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• pp.232-237
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• 2005

The cellulloytic enzymes, such as FPase and amylase, production by Trichoderma inhamatum KSJ1 using 10L air circulation bioreactor were tried. Physical properties of the employed bioreactor, mixing time, $k_{L}$ a were examined in airflow conditions of enzyme production cultures. Mixing time of distilled water at 0.6, 1.2, 1.8 vvm were 25, 21, 9 sec, respectively, and mandel's medium using rice straw and pulp as carbon sources were 31, 25, 15 sec. Mixing time decreased when airflow rate increased. $k_L$ a of distilled water at 0.6, 1.2, 1.8 vvm were measured -22.52, -29.31, -39.62, respectively, and the mandel's medium were -47.8, -18.5, -21.4. The $k_L$ a values was increased linearly as the air-flow rates increased. However the values in mandel's medium showed different results, especially at 0.6 vvm. Amylase and FPase activity at the 1.2 vvm was 3.39U/mL, 0.72U/mL in 5 days cultivation. and the activities at 0.6 vvm were 2.01U/mL, 0.39U/mL, respectively. The enzyme productivity at 1.2 vvm was higher than at 0.6 vvm, indicating that high oxygen tension is requested for the efficient enzyme production culture of T. inhamatum KSJ1.