摘要:

AbstractThe complete harmonic vibrational force field of dimethylnitramine has been calculated at the Hartree‐Fock level using 4–21G basis set. The harmonic force field was then scaled with scale factors previously derived fromN‐methylnitramine, and the vibrational spectrum of dimethylnitramine was computed. Thisa prioriprediction, made with no reference to observations on dimethylnitramine, agrees with the experimental IR spectrum in gas phase with a mean deviation of 8.4 cm−1. Some of the scale factors were reoptimized by fitting of the computed force field to experimental data. The new set of scale factors reduced the mean deviation to 4.5 cm−1, and was used to predict the vibrational spectrum of deuterated form of dimethylnitramine(‐6D). Dipole moment derivatives were also calculated and used to predict infrared intensities which are comparable with experime

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110301

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractThe X‐ray crystal structure of [(dtma)ZnImZn(dtma)]C1O4·2.5H2O (Hdtma=4‐Diethyl‐enetriamineacetic acid) was determined. The crystal is of orthorhombic, space groupPbcnwitha=14.104(5),b=14.897(5),c=25.384(9)Å, andZ=8. The least‐square refinement of the structure leads to conventionalRfactor of 0.066. The magnetic properties of [(dtma)CuImZn(dtma)]CIO4·2.5H2O were investigated. From the single crystal ESR spectra of Zn—Im—Zn dimer doped with Cu—Im—Zn complex, the anisotropicgandAtensors and electronic spin‐density of the Cu—Zn complex are obtained and the bonding nat

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110302

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractStandard electrode potentialsEcof Ag‐AgCl electrode in molality scale and acidity constants of glycine pK01at constant molality of NaCl (1.0 mol·kg−1) in 5 and 15 mass% glucose‐water mixed solvents over a range of temperatures from 278.15 to 318.15 K were determined from preciseemfmeasurements. The dependence of acidity constant on temperature is given as a function of the thermodynamic temperatureTby an empirical equation. pK01=A1(K/T) ‐A2+A3(T/K). The corresponding thermodynamic quantities of the first dissociation process of glycine were calculated and the effects of both the solvent and the salt on them were also d

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110303

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractThe substitution effect of fluorine on ethylene is investigated by means of studying the properties of the charge distribution at the bond critical points with the theory of atoms in molecules. It is found that fluorine atom acts not only as a σ electron acceptor, but also as σ electron donor, and these double effects are reflected in the quantity of ellipticity, Laplacian and the charge density of charge distribution at the bond critical points. For C—C, C—F bonds, the major axis of elliptical contours is perpendicular to the molecular plane, but for C—H bond, it is parallel to the molecular plane. Other effects originating from the substitution have also been di

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110304

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractThe evolved gaseous analysis (EGA), infrared spectra, and XRD have been applied to the study of solid state reactions of KSCN with five cobalt(II)‐ammine complexes: [Co‐(NH3)5N3]Cl2. [Co(NH3)5(NO2)]Cl2. [Co(NH3)5(H2O)]Cl3. [Co(NH3)5Cl]Cl2, and [Co(NH3)6]Cl3in a hydrogen atmosphere. It is found that the existence of KSCN shifts the thermal decomposition of these complexes to a lower temperature. The corresponding peak temperatures are near 140°C. The effect of KSCN is discussed and kinetic parameters of deammine reactions are calcul

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110305

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractThe reaction of Mo(0) complex [Mo(CO)4(S2CNEt2)]‐ with phenthiolate [Et4N]SΦ in acetonitrile in the presence of small amount of air affords a new oxo‐molybdenum complex [MoO(SΦ)2(S2CNEt2)], which crystallizes in two forms of crystals. [Et4N][MoO(SΦ)2Φ(S2CNEt2)] (1a) and [Et4N][MoO(SΦ)2(S2CNEt2)]Φ(CH3)2CHOH (1b). The structures of 1a and 1b were determined from three‐dimensional X‐ray data. 1a crystallizes in the monoclinic, space groupCewitha=12.321(4),b=15.245(4),c=16.087(9)Å; β= 98.44(4)Φ,V=2989Å3,Z=4,Dc= 1.35g/cm3andR=0.031 for 2434 reflections [I>36(I)]. 1b crystallizes in the monoclinic space groupF21/nwitha=9.861(1),b=20.357(3),c=17.122(5)Å; β= 92.27 (2)*,V=3434.3Å3,Z=4;De= 1.29g/cm3and R= 0.051 for 2852 independent reflections [I>3σ(I)]. The structures of 1a and 1b reveal that the anion [MoO(SΦ)2(S2CNEt2)]‐ contains a single oxo ligand coordinating to a molybdenum(IV) and the geometry around Mo(IV) atom is a distorted square pyramid. Interestingly, the solvate molecule isopropanol of 1b is linked to oxo group by a hydrogen‐bond of 1.928Å, leading to the increase of MoO bond distance (1.718Å). Mo—S distances are 2.44 and 2.39Å. The electrochemical

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110306

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractComplex Co(III)(mpp)(Hmpp) (n‐Bu3P)2(1. H2mpp= 2‐mercapto‐3‐pyridinol) was obtained from the reaction of CoCl2with H2mpp,n·Bu3P and Na metal in EtOH. The Co atom in a distorted octahedral geometry is coordinated with donor atoms N, O, P and S. The two H2mpp ligands form two different chelate rings with the Co(III) ion: one 5‐membered and the other one 4‐membered, while the twon‐Bu3P ligands are in the axial positions with the angle P(1)‐

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110307

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractThe kinetics of zinc transfer reaction between rat liver CdsZn2‐MT and apo‐carbonic anhydrase has been studied. Low molecular weight ligands (LMWL) present different effect on the zinc transfer reaction. A possible association mechanism has been proposed where the formation of protein‐protein complex may be the rate‐determini

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110308

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractAn extract from the female sex gland ofSemiothisa cinereariaattracted conspecific males in field tests. A major active component was isolated from the extract and identified by GC‐MS, GC‐IR and microchemical reactions ascis‐3,4‐epoxy‐(Z,Z)‐6. 9‐heptadecadiene, which showed strong EAG response. Another minor yet important component was identified as (Z,Z,Z)‐3,6,9

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110309

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY

摘要:

AbstractThe synthesis of 15α‐hydroxy‐15(14→8)abeo‐5α,(8S)‐cholestanc‐3.14‐dione (1) from cholesterol in ten steps was described. The key step is the intramolecular aldol condensation of 3.14‐dioxo‐14.15‐seco

ISSN:1001-604X    

DOI:10.1002/cjoc.19930110310

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA, Weinheim    

年代:1993

数据来源: WILEY