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61.
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63.
Oxetanes were reacted with lithium enolates generated from esters or amides in the presence of boron trifluoride etherate to give δ-hydroxyesters or amides in high yield, which were hydrolyzed and converted to δ-lactones. 相似文献
64.
Treatment of 1,2-cyclohexanedione with 1,2-diamines, e.g. ethylenediamine and cis-(and trans-)1,2-diaminocyclohexane, caused [4+2] cyclocondensation to give the corresponding dihydropyrazine derivatives (compounds 1-6). They exhibited stronger DNA strand-breakage activity than that of dihydropyrazines, which has already been reported in previous papers. 相似文献
65.
We implemented ab initio self‐consistent field (SCF) fractional occupation numbers (FON) calculation with Dunlap's interpolation scheme for the twisted ethylene, which is a prototype molecule of a σ–π biradical system. The calculational results are compared with those of complete‐active‐space (CAS) SCF and spin‐unrestricted Kohn–Sham (UKS) calculations on potential surfaces, occupation numbers of natural orbitals, and correlation entropies. It was found that the UKS methods gave similar results to CASSCF, while the FON solutions appeared in only the nearly complete degenerate region. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 317–323, 2003 相似文献
66.
Yoshizawa M Nagao M Umemoto K Biradha K Fujita M Sakamoto S Yamaguchi K 《Chemical communications (Cambridge, England)》2003,(15):1808-1809
Despite their structural similarity, triangular tetradentate ligands 2b and 2c experience different assembly pathways on complexation with (en)Pd(NO3)2 to give M8L4 tetrahedral (3) and open cone (4) structures, respectively, due to steric restriction by side chains at the corner or on the edge of the ligands. 相似文献
67.
Charge-transfer interactions,exciplex formations and ionic dissociations in singlet oxygen reactions
Intermolecular perturbation and configuration interaction calculations have been carried out to elucidate the attacking modes of singlet molecular oxygen (1O2) to allyl olefins and electron-rich olefins, which are classified into four groups from their molecular structures. It is found: (1) that the attacking modes are dependent on the molecular structure of substrates ; (2) that the charge-transfer (CT) interactions between 1O2 and substrates are particularly important for the formation of exciplexes through which the ene and (2+2) reactions of 1O2 proceed ; and (3) that the CT energy levels are important in governing the fraction of ionic dissociation to produce Superoxide anion and the relative ratio between the (4+2) and (2+2) reactions of 1O2 with dienes, heterocycles and related species. 相似文献
68.
Amino acid amide racemizing activity was discovered in alpha-amino-epsilon-caprolactam (ACL) racemase (EC 5. 1. 1. 15) from Achromobacter obae. The enzymatic synthesis of d-alanine from l-alanine amide has been demonstrated by use of d-aminopeptidase (DAP; EC 3. 4. 11. 19) from Ochrobactrum anthropi C1-38 and ACL racemase. The conversion of 45 mM l-alanine amide was carried out at 30 degrees C for 7 h; l-alanine amide was completely converted to d-alanine, and no l-alanine was detected. The result of successive enzymatic reaction shows that the combination of ACL racemase and DAP can be applied for dynamic kinetic resolution of dl-amino acid amides to yield d-amino acids. 相似文献
69.
Makoto Wakeshima Nobuyuki Taira Aya Tobo Yasuo Yamaguchi 《Journal of solid state chemistry》2003,174(1):159-164
Magnetic and electrical properties are investigated for quaternary neodymium sulfides BaNd2TS5 (T=Co, Zn) through the specific heat, neutron diffraction, and electrical conductivity measurements. Their electrical conductivities show semiconductive behavior, which follows the Arrhenius temperature dependence with the activation energy of Ea=1.46 eV for BaNd2ZnS5 and Ea=1.19 eV for BaNd2CoS5. The specific heat of BaNd2ZnS5 has a λ-type anomaly at 2.8 K due to the antiferromagnetic ordering of the Nd3+ moments and a Schottky-type anomaly at around 60 K, which results from the crystal field splitting of the 4I9/2 ground state of the Nd3+ ion. The specific heat of BaNd2CoS5 shows two λ-type anomalies at 5.7 K due to the antiferromagnetic ordering of Nd3+ and at 58 K due to the antiferromagnetic ordering of Co2+. The latter overlaps with the Schottky-type anomaly due to the crystal field splitting of the Nd3+ ion. Neutron diffraction measurements for BaNd2CoS5 show that a magnetic arrangement of the Co2+ moments has a collinear antiferromagnetic structure, while that of the Nd3+ moments has a noncollinear one. 相似文献
70.
Self-association system of(R)-1,3-butanediol in dilute carbon tetrachloride(CCl4)solution is studied as a model of molecular association mixture.Analysis methods including FSMWEFA(fixed-size moving window evolving factor analysis)combined with PCA(principal component analysis),SIMPLISMA (simple-to-use interactive self-modeling mixture analysis),and ITTFA(iterative target transformation factor analysis)are adopted to resolve infrared spectra of(R)-1,3-butanediol solution.Association number and equilibrium constant are computed.(R)-1,3-butanediol in dilute inert solution is determined as a monomer-trimer equilibrium system.Theoretical investigation of trimer structures is carried out with DFT(density functional theory),and structural factors are analyzed. 相似文献