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131.
Shultz DA Fico RM Bodnar SH Kumar RK Vostrikova KE Kampf JW Boyle PD 《Journal of the American Chemical Society》2003,125(38):11761-11771
A magnetostructural correlation (conformational electron spin exchange modulation) within an isostructural series of biradical complexes is presented. X-ray crystal structures, variable-temperature electron paramagnetic resonance spectroscopy, zero-field splitting parameters, and variable-temperature magnetic susceptibility measurements were used to evaluate molecular conformation and electron spin exchange coupling in this series of molecules. Our combined results indicate that the ferromagnetic portion of the exchange couplings occurs via the cross-conjugated pi-systems, while the antiferromagnetic portion occurs through space and is equivalent to incipient bond formation. Thus, molecular conformation controls the relative amounts of ferro- and antiferromagnetic contributions to exchange coupling. In fact, the exchange parameter correlates with average semiquinone ring torsion angles via a Karplus-Conroy-type relation. Because of the natural connection between electron spin exchange coupling and electronic coupling related to electron transfer, we also correlate the exchange parameters in the biradical complexes to mixed valency in the corresponding quinone-semiquinone radical anions. Our results suggest that delocalization in the cross-conjugated, mixed-valent radical anions is proportional to the ferromagnetic contribution to the exchange coupling in the biradical oxidation states. 相似文献
132.
133.
B. Gopala Krishna G. Ravi Chandra S. V. Suryanarayana 《Crystal Research and Technology》1992,27(4):569-581
Samples with the nominal composition Bi2Sr2CaCu2Oy with na doped at the Ca site and K doped at the Sr site are prepared by solid state reaction method. From the X-ray diffraction data it is found that all the the samples have exhibited a single phase 2212. The D.C. electrical resistivity data show that for Na-doped samples the Tc (zero) varies from 80 K to 85 K and for K-doped samples it is from 79 K to 82 K. The loss of oxygen from these samples around 400°C was confirmed by high temperature dilatometry. The variation of the thermal expansion coefficient (“α”) with temperature for different alkali dopings are discussed. Also the samples with the nominal composition Bi4Sr3Ca3Cu4−xAgxOy (with x = 0, 0.1, 0.2, 0.3) were studied. 相似文献
134.
Gollapalli Venkateswara Rao Santhosh R. Pindi Bollikolla Hari Babu Bala Murali Krishna Khandapu 《Journal of heterocyclic chemistry》2024,61(2):341-346
The present work describes the synthesis and characterization of six related compounds of cloxacillin sodium ( 1 ) viz penicilloic acid of cloxacillin (2) , (3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl) glycine (Glycine analogue of cloxacillin) (3), CMICAA adduct of cloxacillin (4) , (4S)-2-(carboxy(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido) methyl)-3-(2-ethylhexanoyl)-5,5-dimethylthiazolidine-4-carboxylic acid (N-2-ethylhexanoyl penicilloic acid of cloxacillin) ( 5 ), N-Acetylated penicilloic acid of cloxacillin ( 6 ), and Cloxacillin Penicillamide (7) . These related compounds are very essential in the process development of cloxacillin sodium and are used as reference standards to determine the quality of the drug substance. 相似文献
135.
Baijayantimala Swain Abrar Khan Priti Singh Vaibhav S. Marde Andrea Angeli Krishna Kartheek Chinchilli Venkata Madhavi Yaddanapudi Simone Carradori Claudiu T. Supuran Mohammed Arifuddin 《Molecules (Basel, Switzerland)》2022,27(22)
A novel series of twenty-five rhodamine-linked benzenesulfonamide derivatives (7a–u and 9a–d) were synthesized and screened for their inhibitory action against four physiologically relevant human (h) carbonic anhydrase (CA) isoforms, namely hCA I, hCA II, hCA IX, and hCA XII. All the synthesized molecules showed good to excellent inhibition against all the tested isoforms in the nanomolar range due to the presence of the sulfonamide as a zinc binding group. The target compounds were developed from indol-3-ylchalcone-linked benzenesulfonamide where the indol-3-ylchalcone moiety was replaced with rhodanine-linked aldehydes or isatins to improve the inhibition. Interestingly, the molecules were slightly more selective towards hCA IX and XII compared to hCA I and II. The most potent and efficient ones against hCA I were 7h (KI 22.4 nM) and 9d (KI 35.8 nM) compared to the standard drug AAZ (KI 250.0 nM), whereas in case of hCA II inhibition, the derivatives containing the isatin nucleus as a tail were preferred. Collectively, all compounds were endowed with better inhibition against hCA IX compared to AAZ (KI 25.8 nM) as well as strong potency against hCA XII. Finally, these newly synthesized molecules could be taken as potential leads for the development of isoform selective hCA IX and XII inhibitors. 相似文献
136.
S Prabhakar P Krishna A Kundu S Roy M Vairamani 《Rapid communications in mass spectrometry : RCM》1999,13(15):1564-1572
The electron impact (EI) mass spectra of allyl aryl selenides showed abundant molecular ions and many fragment ions containing the selenium atom. alpha-Cleavage is the dominant process in the fragmentation of selenides, and cleavage product ions are characteristic of the substituents. In the case of 3-methyl allyl and related aryl selenides, characteristic delta-hydrogen migration to the selenium atom is observed. A McLafferty-type rearrangement is found in benzyl allyl selenides and substituted alkyl allyl selenides. The charge on the rearrangement products preferably remains on the fragments containing the phenyl group. The [M - SeH](+), [M - CH(3)](+) and [M - C(2)H(4)](+) ions are found only in the EI mass spectrum of allyl phenyl selenide, and are attributed to a Claisen rearrangement in the source of the mass spectrometer. All structurally informative fragmentation processes are supported by collision induced dissociation spectra of molecular ions. The fragmentation patterns found in methane chemical ionization (CI) spectra of the selenides were significantly different from those observed in EI. The EI and CI mass spectra of analogous sulfides showed similar behaviour to that observed in the corresponding selenides. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
137.
Panda S Krishna GR Reddy CM Zade SS 《Dalton transactions (Cambridge, England : 2003)》2011,40(25):6684-6690
New bis (alkyl) selenosalen podand ligands having Se2N2 donor sites have been synthesized by the condensation of unsymmetrical o-formylphenyl alkyl selenide (1-3) with ethylenediamine. The reaction of bis(alkyl)selenosalen podands with Pd(II) and Pt(II) afforded selenoether-selenolate coordination complexes 7-10via cleavage of one of the two Se-C(alkyl) bonds of bis(alkyl)selenosalen podands upon complexation. DFT calculations revealed that the cleavage of Se-C(alkyl) bonds occurred possibly via S(N)2 mechanism instead of a sequence of oxidative addition and reductive elimination reactions. The spectral data and elemental analyses confirmed the formation of selenoether-selenolate complexes. The structures of the podands N,N'-bis[(2-methylseleno)phenylmethylene]-1,2-ethanediamine (4), N,N'-bis[(2-decylseleno)phenylmethylene]-1,2-ethanediamine (5) and the selenoether-selenolate complex 8 have been determined by single crystal X-ray diffraction analysis. The crystal structure of 5 showed SeH interaction with a ladder like 3D supramolecular arrangement via interdigitation of long alkyl chains. Comparison of crystal packing of podands 4 and 5 indicates that the alkyl chain length has significant impact on the crystal packing. The platinum selenolate complex 8 shows a square planar arrangement around the Pt centre, where the Se atoms in the selenolate and the selenoether have nearly equal Pt-Se bond length. 相似文献
138.
Srikrishna Doraiswamy Krishna R. Narayanan Arun R. Srinivasa 《International Journal of Solids and Structures》2012,49(2):289-297
In this work, we present a novel technique to find approximate minimum energy configurations for thin elastic bodies using an instance of dynamic programming called the Viterbi algorithm. This method can be used to find approximate solutions for large deformation constrained buckling problems as well as problems where the strain energy function is non-convex. The approach does not require any gradient computations and could be considered a direct search method. The key idea is to consider a discretized version of the set of all possible configurations and use a computationally efficient search technique to find the minimum energy configuration. We illustrate the application of this method to a laterally constrained beam buckling problem where the presence of unilateral constraints together with the non-convexity of the energy function poses challenges for conventional schemes. The method can also be used as a means for generating “very good” starting points for other conventional gradient search algorithms. These uses, along with comparisons with a direct application of a gradient search and simulated annealing, are demonstrated in this work. 相似文献
139.
Sajan D Binoy J Pradeep B Venkata Krishna K Kartha VB Hubert Joe I Jayakumar VS 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2004,60(1-2):173-180
The single crystals of glycinium oxalate are grown by slow evaporation technique and vibrational spectral analysis is carried out using NIR-FT Raman and FT-IR spectra. The ab initio quantum computations are also performed at HF/6-31 G(d) level to derive the optimized geometry, atomic charges and vibrational frequencies of the glycinium oxalate molecule. Vibrational analysis indicates the presence of peculiar intermolecular C-H...O hydrogen bonding interaction producing "blue shift" of C-H stretching frequency. The vibrational spectra confirm the existence of NH3(+) in glycinium oxalate. Hydroxyl vibrations with different inter and intra molecular H-bonding are analysed, supported by computed results. 相似文献
140.
Paul Soumyadeep Roy Sumit Ghosh Pradyumna Faghihi Zarandi Mohammad Amin Cender Thomas Pillai Krishna M. 《Transport in Porous Media》2019,127(1):171-190
Transport in Porous Media - A methodology has been developed to create a pore network model (PNM) from the geometrical/topological information extracted from the micro-tomographic images of a... 相似文献