• Title/Summary/Keyword: G3(+)(MP2)

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Studies on the Sedative Alkaloids from Zizyphus spinosus Semen

  • Han, Byung-Hoon;Park, Myung-Hwan;Park, Jeong-Hill
    • Korean Journal of Pharmacognosy
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    • v.16 no.4
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    • pp.233-238
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    • 1985
  • A number of sedative alkaloids were isolated from Sanjoin(酸棗仁), the seeds of Zizyphus vulgaris Lamark var. spinosus Bunge (Rhamnaceae) which is an important Chinese medicinal material used to treat insomnia and sometimes to treat sleepiness. Those compounds were designated as Sanjoinine-A, B, C, D, etc. depending on the order of increasing polarity. Sanjoinine-A, $C_{31}H_{42}N_4O_4$, $mp\;249^{\circ}$, $[{\alpha}]^{27}_D-316$, Sanjoinine-B, $C_{30}H_{40}N_4O_4$, $mp\;212{\sim}4^{\circ}$, Sanjoinene, $C_{29}H_{35}N_3O_4$, $mp\;281{\sim}2^{\circ}$, $[{\alpha}]^{22}_D-272$, Sanjoinine-D, $C_{32}H_{46}N_4O_5$, $mp\;256{\sim}8^{\circ}$, $[{\alpha}]^{22}_D-53.6$, Sanjoinine-F, $C_{31}H_{42}N_4O_5$, $mp\;228{\sim}9^{\circ}$, $[{\alpha}]^{22}_D-215$, and $Sanjoinine-G_1,\;C_{31}H_{44}N_4O_5,\;mp\;236{\sim}8^{\circ},\;[{\alpha}]^{22}_D-68.6$, were found as 14-membered cyclic peptide alkaloids, $Sanjoinine-G_2,\;C_{30}H_{42}N_4O_4,\;mp\;182^{\circ},\;[{\alpha}]^{22}_D-79.2$, as being open chain peptide alkaloid, and Sanjoinine-E, $C_{19}H_{21}NO_2$, $mp\;166^{\circ}$, $[{\alpha}]^{20}_D-146.2$, N-Methylasimilobine, $C_{18}H_{19}NO_2$, $mp\;193{\sim}5^{\circ}$, $[{\alpha}]^{20}_D-204$, Sanjoinine-Ia, $C_{18}H_{19}NO_2$, $mp\;155{\sim}7^{\circ}$, $[{\alpha}]^{20}_D-140$, Sanjoinine-Ib, $C_{19}H_{21}NO_4$, $mp\;184^{\circ}$, Sanjoinine-K, $C_{16}H_{19}NO_3$, $mp\;159{\sim}61^{\circ}$, $[{\alpha}]^{20}_D+35$, Caaverine, $C_{17}H_{17}NO_2$, $mp\;204^{\circ}$, $[{\alpha}]^{20}_D-80$, and Zizyphusine, $C_{20}H_{24}NO_4$, $mp\;214{\sim}6^{\circ}$, $[{\alpha}]^{20}_D+317$ as being aporphine alkaloids. The heat treatment of the cyclic peptide alkaloids produced their isomeric products which showed enhanced sedative activity. The chemical structure of the isomeric products will be discussed.

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Does the Gaseous Aniline Cation Isomerize to Methylpyridine Cations Before Dissociation?

  • Choe, Joong Chul
    • Bulletin of the Korean Chemical Society
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    • v.34 no.11
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    • pp.3249-3252
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    • 2013
  • We have explored the potential energy surface for the isomerization of the aniline (AN) radical cation to the 2-, 3-, and 4-methylpyridine (picoline, MP) radical cations using G3 model calculations. The isomerization may occur through the 1H-azepine (7-aza-cycloheptatriene) radical cation. A quantitative kinetic analysis has been performed using the Rice-Ramsperger-Kassel-Marcus theory, based on the potential energy surface. The result shows that isomerization between $AN^{+\bullet}$ and each $MP^{+\bullet}$ hardly occurs before their dissociations.

Lactation Performance of German Fawn Goat in Relation to Feeding Level and Dietary Protein Protection

  • Chowdhury, S.A.;Rexroth, H.;Kijora, C.;Peters, K.J.
    • Asian-Australasian Journal of Animal Sciences
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    • v.15 no.2
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    • pp.222-237
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    • 2002
  • Effects of high and low levels of feeding with or without protected protein on the performance of lactating goats were studied. Twenty four German Fawn goats either from 1st ($43.37{\pm}3.937$ kg and 2 year old) or 3rd $62.64{\pm}6.783$ kg and 4-5 year old) parity were used for the trial. Feeding levels were 7.2 (I) and 5.2 (II) MJ ME/litre of milk of 3.5% fat in addition to that of the maintenance allowance. At each feeding level, diet had either unprotected (U) or formaldehyde protected (P) soya-meal. Thus, four diets were IU, IP, IIU and IIP, having six animals in each. The diets were composed of hay and pellet (10:4:1 of beet pulp : barley : soya-meal). Effect of feeding level, protein protection, parity, health status and kid number on intake, milk yield, milk composition, growth rate of goats were recorded across the 21 weeks of study. High feeding level resulted increase (p<0.001) in estimated metabolizable energy (ME) and metabolizable protein (MP) availability. Dietary inclusion of protected soya-meal increased (p<0.001) the estimated MP but not the ME availability. Animals in 1st parity ate more (p<0.001) DM (111 vs. 102 g/kg $W^{0.75}$/d) than those in 3rd parity. Animals with twin kids (110 g/kg $W^{0.75}$/d) had higher (p<0.001) DM intake than those with single kid (102 g/kg $W^{0.75}$/d). Fat (4%) corrected milk (FCM) yield was not effected by high (1,924 g/d) or low (1,927 g/d) feeding level but increased (p<0.001) with protected (2,166 g/d) compared with unprotected (1,703 g/d) soya-meal. FCM yield for four dietary combinations were 1,806, 2,078, 1,600 and 2,254 g/d for diets IU, IP, IIU and IIP, respectively. For unit increase (g) in estimated MP availability relative to ME (MJ) intake, FCM yield increased ($1,418{\pm}275.6$) g daily ($r^2$=0.58; p<0.001). Milk fat (3.14 vs. 3.54%; p<0.001) and protein (2.94 vs. 3.04% p<0.05) contents were lower at high than the low feeding level. Protected protein increased (p<0.001) the fat, lactose and net energy (NE) content of milk. Milk urea concentration of 175, 183, 192 and 204 mg/l for diets IU, IP, IIU and IIP, respectively indicated lower RDP content of these diets. The RDP contents were 6.97, 6.70, 7.30 and 6.83 g/MJ of ME for diets IU, IP, IIU and IIP, respectively. Live weight change over the experimental period were 41, 6, 17 and 19 g/d. Absence of any positive response of high feeding was probably due to inefficient rumen fermentation resulting from inadequate RDP supply. Protected protein improved production performance apparently by increasing MP:ME ratio in the absorbed nutrient.

Evaluation of Extruded Pellets as a Growing Diet for Adult Flounder Paralichythys olivaceus (넙치 성어기 배합사료 및 생사료의 사육효과 비교)

  • Kim Kyoung-Duck;Kang Yong-Jin;Lee Hae-Young;Kim Kang-Woong;Kim Kyong-Min;Lee Sang-Min
    • Journal of Aquaculture
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    • v.19 no.3
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    • pp.173-177
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    • 2006
  • This study was conducted to evaluate extruded pellets (EP) for growth of adult flounder by comparing with raw fish-based moist pellet (MP). Two replicate groups of 150 fish per each tank (initial mean weight 329 g) were fed one of seven EP (EP1, EP2, EP3, EP4, EP5, EP6 and EP7) and a MP for 8 months. Survival of fish fed the MP was not significantly different from that of fish fed the EP1, EP5 and EP7, but significantly higher than that of fish fed the EP2, EP3, EP4 and EP6 (P<0.05). Weight gain of fish fed the MP was significantly lower than that of fish fed the EPI (P<0.05), but not significantly different from that of fish fed EP2, EP3, EP4, EP5, EP6 and EP7. Feed efficiency of fish fed the MP was significantly lower than EP1, EP3, EP4, EP5 and EP6 (P<0.05), but not significantly different from that of fish fed EP2 and EP7 Feed supply (kg/tank) of fish fed the MP was significantly higher than that of fish fed all EP (P<0.05). Condition factor of fish fed the MP was not significantly different from that of fish fed all EP. The contents of moisture, crude protein and lipid in dorsal muscle and whole body was not significantly different among the groups. It is concluded that the dietary formulation used in the EP1, EP3, TP4, EP5 and EP6 can be applied in the practical extruded pellet feeds for adult flounder (329-680g).

Ab initio Studies on Acene Tetramers: Herringbone Structure

  • Park, Young-Hee;Yang, Ki-Yull;Kim, Yun-Hi;Kwon, Soon-Ki
    • Bulletin of the Korean Chemical Society
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    • v.28 no.8
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    • pp.1358-1362
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    • 2007
  • The structures, energetics and transfer integrals of the acene tetramers up to pentacene are investigated with the ab initio molecular orbital method at the level of second-order Møller-Plesset perturbation theory (MP2). Calculated geometries for the herringbone-style structures found in the crystal structure were characterized as local minima, however the geometrical discrepancy between crystal and MP2 theoretical structure is reasonably small. The binding energy of pentacene tetramer was calculated up to 40 kcal/mol (MP2/6-31G(d)) and about 90 kcal/mol (MP2/aug-cc-pVDZ), and the latter seems to be too much overestimated. The tendency of the hole transfer integrals computed with ab initio MP2/3-21G(d) geometry is well agreement with those estimated with crystal structure with some discrepancy, and the gradual increment of the transfer integrals at the crystal geometry is attributed to mainly packing structure rather than the intrinsic property of acene such as a size of acene.

Evaluation of Dry Pellet on Growth of Juvenile Korean Rockfish (Sebastes schlegeli) by Comparing with Moist Pellet and Raw Fish-Based Moist Pellet (조피볼락 습사료에 대한 건조사료의 사육효과)

  • Lee Sang-Min;Jeon Im-Gi
    • Journal of Aquaculture
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    • v.9 no.3
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    • pp.247-254
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    • 1996
  • Two experiments were conducted to evaluate dry pellet on growth of juvenile Korean rockfish (sebastes schlegeli) by comparing with moist pellet and raw fish-based moist pellet. In the first experiment, three replicate groups of 40 fish averaging 4.7 g were fed one of the following three experimental diets for 11 weeks : d교 pellet (DP) and moist pellet (MP) diets containing $56\%$ white fish meal (WFM) + $3\%$ soybean meal (SM) + $5\%$ corn gluten meal (CGM) as protein sources, or raw fish-based moist pellet (RMP, $50\%$ frozen horse mackerel+$50\%$ commercial fish feed). No significant differences were found among fish fed different pellet types of diets in daily weight gain and whole body composition (P>0.05). In the second experiment, two replicate groups of 140 fish averaging 10.9 g were fed one of the following three experimental diets for 8 weeks : DP and MP diets containing $38\%$ WFM+$15\%$ SM+$10\%$ CGM as protein sources, or RMP. Daily weight gain and feed efficiency from fish fed RMP were significantly (P>0.05) higher than those from fish fed DP diet. These different growth responses between two experiments may be due to dietary protein sources and nutrient content. findings showed that DP can be used as a practical diet for juvenile Korean rockfish.

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The relationship between the morphology of mandibular symphysis and the craniofacial morphology in class III malocclusion (III급 부정교합자의 이부형태와 두개안면형태의 연관성)

  • KIM, Sang-Doo;KWON, Oh-Won;SUNG, Jae-Hyun
    • The korean journal of orthodontics
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    • v.26 no.5 s.58
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    • pp.509-522
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    • 1996
  • By studying the relationship between the morphology of mandibular symphysis and craniofacial morphology in classIII malocclusion, this study aims at deciding whether the morphogy of mandibular symphysis can be used as a predictor on the growth of mandible. The materials used for this study were the cephalometric radiographs of male class III malocclusion. The subjected age groups were 10-12(G1 group) and 20 and above(G2 group): 50 were selected from each group. Each group was again divided, according to the ratio of symphysis, into Large(L), Average(A), and Small(S). The results of this study were summarized as follows: 1. In average the ratio of symphysis, G2 group showed significantly bigger than G1 group(p<0.05) 2. In both G1 and G2 groups, the ratio of symphysis had no relationship with the measurements on the cranial base and the maxilla(p>0.05). 3. In both G1 and G2 groups, there was not distinct difference in the antero-posterior positions among L, A, S subgroups. 4. L and A subgroups showed significantly larger than S subgroup in lower gonial angle and chin angle in G1 group (p<0.05). 5. In the measurements on the vortical relation of the face, anterior total face height(ATFH) and anterior lower face height(ALFH) of L subgroup were significantly larger than that of S subgroup in G1 group(p<0.05) and also mandible showed a tendency to grow downward vertically. 6. In the measurements on the tooth position and inclination, L subgroup showed as compared with S subgroup a tendency of extrusion of maxillary and mandibular teeth in G1 group, but G2 group showed such tendency only in mandibular teeth. 7. In the measurements on the abnormal growth prediction by Schulhof, in G1, there was no significant difference among L, A, S sugroups. 8. In the correlative analysis of the ratio of symphysis and other measurements, G1 group showed significant correlationships in chin angle, PP/MP angie, ANS-Me and other, while G2 group showed the same only in MP-LIT and MP-LMMC(p<0.05, p<0.01). In summarizing the above, in the G1 group, consisting of young males, no difference was noted in horizontal relation between L and S subgroups; in vertical relation, L subgroup showed a stronger tendency of downward growth of mandible than S subgroup. In adult male G2 group, however, no distinct morphological difference of craniofacial complex by the ratio of symphysis.

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Ab Initio Study on Complexes of Potassium with Methanol and Ethanol (메탄올과 에탄올의 K+착물에 대한 Ab Initio 연구)

  • Seong, Eun-Mo;Hwang, Ho-Jun
    • Journal of the Korean Chemical Society
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    • v.50 no.3
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    • pp.203-207
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    • 2006
  • Ab initio calculations of the structure and the binding energies of K+(C2H5OH)n, (n=1~5) complexes were carried out with MP2/ full gen 6d and MP2/ 6-311G** methods. The stable structures of the complexes with n=2 to 5 were linear, trigonal, tetrahedral and trigonal bipyramid respectively. The binding energies of complexes were increased with the number of ligands, but the incremental binding energies were decreased. These results agreed well with the results of K+ complexes with other solvents.

Structures and Barrier Heights for the Internal Rotation of Ethyl Halides Caculated by ab initio Methods

  • Ryu, Ung-Sik;Lee, Yoon-Sup
    • Bulletin of the Korean Chemical Society
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    • v.15 no.3
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    • pp.221-227
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    • 1994
  • The barrier heights of the internal rotations for ethyl halides calculated by ab initio methods differ from those of experiments by more than 0.2 kcal/mol. The use of basis sets larger than the $6-31G^{\ast}$ set and the inclusion of correlation do not improve the agreement between the calculated and experimental values. The zero-point vibration corrections are substantial in the HF calculations with $6-31G^{\ast}$ basis sets, but become negligible in the MP2 calculations with $6-311G^{{\ast}{\ast}}$ basis sets for $C_2H_5F\;and\;C_2H_5Cl$. It is shown that the rigid rotor approximation and the assumed shape of the potential curve as a cos2${\theta}$ curve could also be the sources of discrepancies between calculated and experimental values. Higher order perturbation corrections narrow the gap between experimental and theoretical values, but there still remains about 10% overestimate of 0.3 kcal/mol. Optimized geometries from the HF and MP2 calculations are in good agreement with those from experiments. Dipole moments calculated from the MP2 densities show slightly better agreement with experiments than those from the HF densities.

The Growth, Innate Immunity and Protection against H2O2-Induced Oxidative Damage of a Chitosan-Coated Diet in the Olive Flounder Paralichthys olivaceus

  • Samarakoon, Kalpa W.;Cha, Seon-Heui;Lee, Ji-Hyeok;Jeon, You-Jin
    • Fisheries and Aquatic Sciences
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    • v.16 no.3
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    • pp.149-158
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    • 2013
  • We demonstrate enhanced growth, innate immunity and protection against hydrogen peroxide ($H_2O_2$)-induced protein oxidation and cellular DNA damage in olive flounder Paralichthys olivaceus fed a chitosan-coated moist pallet (MP) diet. A chitosan-based biopolymer coated MP as the experimental diet and a non-coated MP (control) was fed to olive flounder fish. Growth, including the average weight gain (g/fish), weight gain (%) and feed intake (g) of the fish group fed a chitosan-coated MP diet increased significantly. The survival rate was reported as 100% throughout the experimental period. Immunological parameters indicated higher mucus lysozyme activity and significantly higher fish skin mucus total protein content was observed in fish fed the chitosan-coated MP diet compared to the control. A blood plasma analysis revealed attenuation of cellular DNA and protein oxidative damage caused by $H_2O_2$-induced oxidative stress in the fish fed the chitosan-coated MP diet compared to the control group. Moreover, blood serum biochemical analysis revealed health-promoting effects, including significantly higher hemoglobin and total cholesterol levels in the fish fed the chitosan-coated MP diet compared to the control group. In conclusion, growth, innate immunity and protection against oxidative stresses were improved by feeding of the chitosan-coated MP diet to olive flounder reared in aquaculture.