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971.
Vinzenz Bachler Gottfried Olbrich Oskar E. Polansky Yuh-Kang Pan 《Theoretical chemistry accounts》1979,50(4):327-342
A CNDO/2 SCF perturbation theory is presented for interpreting the form of CNDO/2 potential energy surfaces of unimolecular reactions. The analysis is performed by calculating the energy change E arising from a distortion of the molecular geometry along the reaction coordinate. E is decomposed into different perturbational contributions which are appropriate for an interpretation of the perturbation energy E. Moreover, E is resolved into energy parts arising from a single occupied orbital and contributions due to pairwise orbital interactions. In this way one evaluates numerically how the form of the occupied and unoccupied orbitals determines the magnitude of E. If the distortion occurs along a definite symmetry coordinate, group-theoretical arguments can be applied to discuss the magnitude of characteristic components of the perturbation energy. The SCF perturbation theory is used to analyze the isomerization of ethylene, cis-2-butene and cis-2-butenenitrile.This work was partially supported by Nato-Grant No. 1072 相似文献
972.
Ming-Wei Yang Shi-Yow Lin 《Colloids and surfaces. A, Physicochemical and engineering aspects》2003,220(1-3):199-210
The θ/2 method, a widely used technique on measuring the contact angle of a sessile drop, assumes that the drop profile is part of a sphere. However, the shape profile of a sessile drop is governed by the Young–Laplace equation and is different from a sphere, especially for drops with a large bound number (e.g. large volume or small surface tension). The spherical assumption, therefore, causes errors on evaluating the contact angles. The deviation of contact angle from the θ/2 method is evaluated from a theoretical calculation in this work. A simple means is given for correcting the measurement error. The corrected angle results from the drop volume, surface tension, liquid density and the contact angle from θ/2 method. An algorithm for finding the correct contact angle without knowing the density and surface tension is also given. At the end, two examples of pendant drops are given for the illustration. 相似文献
973.
Zheng-Ping Yi Jun Hu Hui-Lan Chen 《Journal of inclusion phenomena and macrocyclic chemistry》2003,45(1-2):1-8
Conformational analysis of inclusion complexes of sodium 3-hydroxy-2-naphthalenecarboxylate with -cyclodextrin and heptakis-(2,3,6-tri-o-methyl)--cyclodextrin in D2O was investigated by 1D and 2D 1HNMR measurements. The results show that part of the naphthyl group of sodium 3-hydroxy-2-naphthalenecarboxylate is situated in the 2,3-OH side of the -cyclodextrin cavity asymmetrically while the whole naphthyl group is included in the heptakis-(2,3,6-tri-o-methyl)--cyclodextrin cavity with the caboxylate and hydroxy group close to the 6-OCH3 group. 相似文献
974.
Jin Hong 《Journal of Molecular Structure》2003,655(3):435-441
X-ray crystallographic analysis and density functional B3LYP/6-31G(d) calculation confirm that dimeric water is embedded within a hydrophobic cavity of tetra-(p-tert-butyl)thiacalix[4]arene and stabilized by hydrogen bondings of aromatic π?H2O(1) and methyl?H2O(2) in the dimeric water inclusion complex with binding energies of 1.4 and 0.9 kcal mol−1 respectively, and by hydrogen bonding formed between H2O(2) and four phenolic OH groups from an adjacent tetra-(p-tert-butyl)thiacalix[4]arene, with binding energy of 3.8-4.2 kcal mol−1. 相似文献
975.
T. V. Magdesieva I. I. Kukhareva D. P. Krut'ko G. A. Artamkina K. P. Butin I. P. Beletskaya 《Russian Chemical Bulletin》1994,43(5):881-883
Interaction of the 5-cyclopentadienyldicarbonyliron(II) anion with pentafluorobenzoyl chloride affords C6F5COFe(CO)2Cp, CpFe(CO)2C6F4COFe(CO)2Cp, and CpFe(CO)2C6F4C6F4Fe(CO)2Cp. The reaction products are characterized by1H,13C and19F NMR spectra.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 935–937, May, 1994. 相似文献
976.
The complete gene coding for human neutrophilactivating protein-1/interleukin-8 was synthesized using a semi-chemical semi-enzymatic method. The synthetic gene was then overexpressed in Escherichia coli under the temperature-regulated control of the P_RP_L tandem promoters. As determined by SDS-PAGE and densitometry, the overexpressed protein comprised up to 18.5% and 10.9% of the total soluble protein in E. coli cells grown in shake flasks and in batch fermentation, respectively. The recombinant NAP-1/IL-8 was then purified to>95% homogeneity by gel filtration and cation exchange chromatography. The purified protein appeared as a single band on the SDS-PAGE gel and possessed potent chemotactic activity in the concentration of <10 ng/ml, as assayed by the agarose plate method. An early skin reactivity was also observed when the pure NAP-1/IL-8 was injected subcutaneously into the rabbits. The N-terminal 36 amino acid sequence of the recombinant NAP1/IL-8 was determined using the Edman method and was sho 相似文献
977.
978.
Four chiral polymers P-1, P-2, P-3 and P-4 were synthesized by the polymerization of (S)-2,2'-dioctoxy-1,1'- binaphthyl-6,6'-boronic acid (S-M-3) with (S)-6,6'-dibromo-1,1'-binaphthol (S-M-1), (R)-6,6'-dibromo-1,1'- binaphthol (R-M-1), (S)-3,3'-diiodo-1,1'-binaphthol (S-M-2) and (R)-3,3'-diiodo-1,1'-binaphthol (R-M-2) under Pd-catalyzed Suzuki reaction, respectively. All four polymers can show good solubility in some common solvents due to the nonplanarity of the polymers in the main chain backbone and flexible alkyl groups in the side chain. The analysis results indicate that specific rotation and circular dichroism (CD) spectral signals of the alternative S-S chiral polymers P-1 and P-3 are larger than those of S-R chiral polymers P-2 and P-4, but their UV-Vis and fluorescence spectra are almost similar. The results of asymmetric enantioselectivity of four polymers for diethylzinc addition to benzaldehyde indicate that catalytically active center is (R) or (S)-1, 1'-binaphthol moieties. 相似文献
979.
Daewon Hong Patrick J. Carroll Larry G. Sneddon 《Journal of organometallic chemistry》2003,680(1-2):61-65
The new 11-vertex nido-diphosphaborane, 7,9-Ph2-nido-7,9-P2B9H9, has been synthesized by the reaction of Me4N+[nido-B9H12−] with PhPCl2 in the presence of NaH. A single crystal X-ray diffraction determination and DFT/GIAO/NMR methods have both established that the compound has an open cage structure containing the phosphorus atoms in non-adjacent positions on the open face. 相似文献
980.
The anion-exchange properties of a new organomineral sorbent obtained by modification of clinoptilolite-containing tuffs by polyhexamethyleneguanidine have been studied after different periods of storage (time after synthesis) and numbers of sorption-regeneration cycles. The sorbent can be used as a cation- and an anion-exchanger simultaneously. Selectivity coefficients (exchange constants) for F–, SO4
2–, and HPO4
2– ionsvs. Cl– ions on modified clinoptilolite-containing tuffs have been determined. The modification improves the mechanical properties of clinoptilolite tuffs.For part 1, see Ref. 1.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1554–1556, September, 1994. 相似文献