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31.
D. Ashok R. Suneel Kumar D. Mohan Gandhi A. Jayashree 《Russian Journal of General Chemistry》2016,86(6):1396-1404
A series of novel pyrimidines (6a–6i) has been synthesized from corresponding chalcones and isonicotinimidamide.HCl in the presence of potassium carbonate involving Michael addition followed by cycloaddition. All newly synthesised chalcones and pyrimidines were screened for in vitro antimicrobial activity against various Gram positive, Gram negative bacterial and fungal strains. Most of compounds displayed high antimicrobial activity compared to standard drugs Penicillin, Streptomycin and Ampothericin-B. 相似文献
32.
Doddamani SB Ramoji A Yenagi J Tonannavar J 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2007,67(1):150-159
The Raman (3500-50 cm(-1)) and infrared (4000-200 cm(-1)) spectra of 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates have been measured. Ab initio and density functional theory calculations, at the levels of RHF/6-311G* and B3LYP/6-311G*, have been performed: energies, optimized geometrical parameters, vibrational frequencies, infrared intensities, Raman activities, depolarization ratios and nuclear displacements are obtained. Potential energy distributions (PEDs) and normal modes, for the spectral data computed at B3LYP/6-311G*, have also been obtained from a force-field calculations. A complete vibrational assignments of the observed spectra have been proposed. The force-field calculations have shown that, several of the normal modes are coupled, as is the case with large molecular systems possessing very low or no symmetry, such as investigated in the present study. Further, the investigation of the internal rotation of the isocyanate, NCO, by B3LYP/6-31G* level of theory has shown that the moiety maintains nearly the same orientation in all the three compounds (approximately 140-145 degrees tilt to the para-position) as in phenyl isocyanate. Two conformers, cis and trans forms, with respect to the substituents, NCO and CH(3), have been determined: the cis form lies above trans form by less than a kilocalorie per mole for each compound. 相似文献
33.
Jayashree Saha 《Physics letters. A》2011,375(18):1893-1897
We propose a soft ellipsoid contact potential model (SECP) for a pair of identical uniaxial ellipsoidal molecules, considering the configuration dependent energy anisotropy explicitly along with their geometrical aspects. The present model is an extension of the ellipsoid contact potential (ECP), main contribution of which was to determine the correct contact function of the ellipsoidal core. Expressions for intermolecular forces and torques derived analytically from this new model pair interaction potential are presented hereto to make it useful for molecular dynamics simulation study. We also report on some observations of molecular dynamics simulation study to demonstrate the ability of this realistic coarse-grained potential in generating some important liquid crystal phases. 相似文献
34.
Background
Spectrum is a fast Fourier transform-generated power spectrum extracted from the speech sample. It is reported to provide a quantitative acoustic index of the degree of glottal abduction and adduction in voices perceived to be breathy or pressed. In the present study, it was hypothesized that there would be abnormal reduction of higher harmonic amplitudes relative to the amplitude of the first harmonics in the subjects with vocal nodules and hence the present study was carried out.Method
One hundred twenty participants were divided into clinical group and control group. They were instructed to phonate /a/ at their most comfortable pitch and loudness. Fourier transformation of the recorded acoustic signal was first performed to create a spectrum. Amplitudes were measured for the first and second harmonics (H1 and H2) as well as the harmonics at the first, second, and third formants (A1, A2, and A3) using the Computerized Speech Science Lab (Kay Pentax, Lincoln, NJ).Results
There was a significant difference between the means of two groups for all the parameters, such as H1-H2, H1-A1, H1-A2, and H1-A3 at P < 0.05. The obtained results are discussed with respect to the underlying pathophysiology.Conclusions
The present study investigated the vowel harmonic amplitude differences in persons with vocal nodules. The results revealed a significant difference between the two groups for the vowel harmonic amplitude differences. This particular measure could be used to track the changes following the vocal treatment. 相似文献35.
Madhura V Kulkarni MV Badami S Yenagi J Tonannavar J 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,84(1):137-143
Electronic absorption and fluorescence spectra of mono, di, and tri-nitro benzimidazolones are measured at room temperature (298 K) in nine solvents with different polarities and the observed shifts are compared with benzimidazolone. Ground and excited state electric dipole moments are determined using the solvatochromic method based on the bulk solvent properties, F(1)(ε, n) and F(2)(ε, n). A reasonable agreement is observed between the experimental and ab initio dipole moments. Change in dipole moment is also determined using the solvatochromic method based on the microscopic solvent polarity parameter, (E(T)(N)), which considers the polarization changes due to hydrogen bonding in different solvents. It has been observed that the correlation of the solvatochromic Stokes shifts with the parameter (E(T)(N)), is superior to that derived using bulk solvent polarity functions for all the benzimidazolones reported in the present study. Calculated difference between excited state and ground state dipole moments seems to be a good measure of the effect of nitro group when correlated with (E(T)(N)). 相似文献
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37.
Jayashree Shankar Raphael T. Haftka Layne T. Watson 《Computational Optimization and Applications》1993,2(3):273-293
Optimizing the design of complex ground and flight vehicles involves multiple disciplines and multilayered computer codes stitched together from mostly incompativle disciplinary codes. The application of established, large-scale, optimization algorithms to the complete model is nearly impossible. Hierarchical decompositions are inappropriate for these types of problems and do not parallelize well. Sobieszczanski-Sobieski has proposed a nonhierarchical decomposition strategyfor nonlinear constrained optimization that is naturally parallel. Despite some successes on engineering problems, the algorithm as originally proposed fails on simple two-dimensional quadratic programs. This paper demonstrates the failure of the algorithm for quadratic programs and suggests a number of possible modifications. 相似文献
38.
Ramoji A Yenagi J Tonannavar J 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2008,69(3):926-932
Vibrational spectral measurements, namely, infrared (4000-400 cm(-1)) and Raman (3500-50 cm(-1)) spectra have been made for 2-Bromohydroquinone. Optimized geometrical structures, harmonic vibrational frequencies and intensities have been computed by the ab initio (RHF), B-based (BLYP, BP86) and B3-based (B3P86, B3LYP, B3PW91) density functional methods using 6-31G(d) basis set. A complete assignment of the observed spectra has been proposed. Coupling of vibrations has been determined by calculating potential energy distributions (PEDs) at BP86/6-31G(d) level of theory. In the computed equilibrium geometries by all the levels, the bond lengths and bond angles show changes in the neighborhood of Bromine. Similarly, the vibrational spectra exhibit some marked spectral features unlike in hydroquinone and phenol. On the other hand, the infrared spectrum shows a clear evidence of O-H...O bonding near 3200 cm(-1) as in hydroquinone. Evaluation of the theoretical methods demonstrates that all the levels but the RHF have reproduced frequencies fairly accurately in the 2000-500 cm(-1); below 500 cm(-1) the RHF has performed reasonably well. 相似文献
39.
This present work illustrates facile and effective approach for oxidation of boronic acids using environmentally benign dimethyl carbonate (DMC) as a solvent with H2O2 as an oxidant at room temperature. In contrast to previous reaction reports, which make use of metal catalyst, hazardous reagent and oxidants that creates environmental concern. This method provides good to excellent yield of products and showed better tolerance towards various functional groups present on boronic acids. Moreover, this developed process is an alternative in terms of inexpensive, non toxic and easy reaction conditions. 相似文献
40.
Identification of effective substrates for the direct analysis of lipids from cell lines using desorption electrospray ionization mass spectrometry 下载免费PDF全文