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61.
62.
Sidra NawazAnvarhusein A. Isab Klaus MerzVera Vasylyeva Nils Metzler-NolteMuhammad Saleem Saeed Ahmad 《Polyhedron》2011,30(9):1502-1506
Mixed ligand silver(I) complexes of triphenylphosphine and heterocyclic thiones (imidazolidine-2-thione (Imt), diazinane-2-thione (Diaz) and 2-mercaptopyridine (Mpy)) having the general formulae [(Ph3P)Ag(thione)2]NO3 and [(Ph3P)2Ag(thione)]NO3 were prepared and characterized by elemental analysis, IR and NMR (1H, 13C and 31P) spectroscopic methods. The crystal structure of one of the complexes, [Ag(Ph3P)(Diaz)2]2(NO3)2 (1) was determined by X-ray crystallography. The title complex (1) is dinuclear, having each silver atom coordinated to three thione sulfur atoms of Diaz and to one phosphorus atom of PPh3 in a nearly tetrahedral environment, with an average P-Ag-S bond angle of 108.5°. The spectral data of the complexes are consistent with sulfur coordination of the thiones to silver(I). Antimicrobial activities of the complexes were evaluated by minimum inhibitory concentrations and the results showed that the complexes exhibit a wide range of activity against two gram-negative bacteria (E. coli, P. aeruginosa) and molds (A. niger, P. citrinum), while the activities were poor against yeasts (C. albicans, S. cerevisiae). 相似文献
63.
Abid OU Nawaz M Ibad MF Khera RA Iaroshenko V Langer P 《Organic & biomolecular chemistry》2011,9(7):2185-2191
Aryl-substituted pyridines and pyrimidines were prepared by [4+2] cycloadditions of alkynyl-substituted pyridines and -pyrimidines with electron-rich dienes. The reactions proceed by formation of a bridged cycloadduct and subsequent thermal extrusion of ethylene. The pyridine moiety plays a crucial role for the success of the reaction. 相似文献
64.
Subashchandrabose S Saleem H Erdogdu Y Rajarajan G Thanikachalam V 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,82(1):260-269
FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π–π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. 相似文献
65.
Krishnan AR Saleem H Subashchandrabose S Sundaraganesan N Sebastain S 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,78(2):582-589
In this work, we will report a combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV spectral analysis of 2-chlorobenzonitrile (2-ClBN). The FT-IR solid phase (4000-400 cm(-1)), and FT-Raman spectra (3500-50 cm(-1)) of 2-ClBN was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2-ClBN in the ground state have been calculated by using the density functional methods (BLYP, B3LYP) with 6-31G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* anti bonding orbitals and E2 energies confirms the occurrence of ICT (Intra molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethanol solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. Finally calculated results were applied to simulated Infrared and Raman spectra of the title compound which show good agreement with observed spectra. 相似文献
66.
Theoretical and Mathematical Physics - We investigate static cylindrically symmetric solutions of the Weyl and Gödel space–times in the framework of modified $$f(R)$$ gravity. With this... 相似文献
67.
通过利用计价单位的变换及等价鞅测度,得到了在随机波动率下的交换期权定价公式. 相似文献
68.
Recent measurements of differential and elastic cross-sections, slope parameters and ratios of the real and imaginary parts
of the forward scattering amplitudes for pion-proton elastic scattering at 200 GeV/c have been fitted by using a simple Regge
pole model with phenomenological residue functions. The computed results for total cross-sections have also been compared
with the experimental data. 相似文献
69.
Spermidine, 1,3-diaminopropane, and p-phenylenediamine form molecular complexes with chloranil at pH 9. The composition and stability of these complexes have been studied spectrophotometrically. The results indicate that complexes were of 1:1 type and their stability increases with the basicities. The method of complexation was used to determine spectrophotometrically a ppm amount of SD, DAP, and PhDA in solution. The accuracy and precision of the method were found to be very high. 相似文献
70.