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1.
A 1Σ u + -X 1Σ g + emission in Na2 is observed following excitation ofB 1π u by various lines of an argon ion laser. The excitation energy ofB 1π u is collisionally transferred to the (2)1Σ g + which then radiatively populates theA 1Σ u + state. The Na vapour is contained in a stainless steel crossed heat pipe with Ar buffer gas and temperature around 600°C. For all laser lines except 4579 Å, the coarse features ofA-X emission are independent of the laser wavelength. However, at high resolution the finer differences between different laser line excitation are explained. Variousv′-v″ transitions in this emission are identified. Computer simulation is presented to help explain some features of this emission. 相似文献
2.
Sunit S. Dixit A. B. Deshpande S. L. Kapur 《Journal of polymer science. Part A, Polymer chemistry》1970,8(5):1289-1297
Methyl methacrylate was polymerized at 40°C with the VCl4–AlEt3 catalyst system in n-hexane. The rate of polymerization was proportional to the catalyst and monomer concentration at Al/V ratio of 2, indicating a coordinate anionic mechanism of polymerization. NMR spectra were further used to confirm the mechanism of polymerization and stability of active sites responsible for isotacticity. 相似文献
3.
Jayaram B McConnell K Dixit SB Das A Beveridge DL 《Journal of computational chemistry》2002,23(1):1-14
Noncovalent association of proteins to specific target sites on DNA--a process central to gene expression and regulation--has thus far proven to be idiosyncratic and elusive to generalizations on the nature of the driving forces. The spate of structural information on protein--DNA complexes sets the stage for theoretical investigations on the molecular thermodynamics of binding aimed at identifying forces responsible for specific macromolecular recognition. Computation of absolute binding free energies for systems of this complexity transiting from structural information is a stupendous task. Adopting some recent progresses in treating atomic level interactions in proteins and nucleic acids including solvent and salt effects, we have put together an energy component methodology cast in a phenomenological mode and amenable to systematic improvements and developed a computational first atlas of the free energy contributors to binding in approximately 40 protein-DNA complexes representing a variety of structural motifs and functions. Illustrating vividly the compensatory nature of the free energy components contributing to the energetics of recognition for attaining optimal binding, our results highlight unambiguously the roles played by packing, electrostatics including hydrogen bonds, ion and water release (cavitation) in protein-DNA binding. Cavitation and van der Waals contributions without exception favor complexation. The electrostatics is marginally unfavorable in a consensus view. Basic residues on the protein contribute favorably to binding despite the desolvation expense. The electrostatics arising from the acidic and neutral residues proves unfavorable to binding. An enveloping mode of binding to short stretches of DNA makes for a strong unfavorable net electrostatics but a highly favorable van der Waals and cavitation contribution. Thus, noncovalent protein-DNA association is a system-specific fine balancing act of these diverse competing forces. With the advances in computational methods as applied to macromolecular recognition, the challenge now seems to be to correlate the differential (initial vs. final) energetics to substituent effects in drug design and to move from affinity to specificity. 相似文献
4.
Kailash C. Malhotra Brij Bala Neeraj Sharma Subhash C. Chaudhry 《Transition Metal Chemistry》1995,20(4):388-390
Summary Complexes of composition [VOCl2(OC6H4Bu-t-4)] (1) and [VOCl(OC6H4Bu-t-4)2] (2) have been synthesized by the reaction of VOCl3 with equimolar and bimolar amounts, respectively, of 4-t-BuC6H4OSiMe3 in CCl4 and characterized by physio-chemical techniques. The complexes react with -hydroxyaldehydes and ketones such as 2-hydroxybenzaldehyde (salicylaldehyde, salH), and 2-hydroxy-2-phenylacetophenone (benzoin, benzH), 2-hydroxyacetophenone (hapH) and also with the potassium salt of p-chlorobenzohydroxamic acid (KBHACl) in 11 and 12 molar ratios, to yield five- and six-coordinate complexes. 相似文献
5.
Sunit S. Dixit A. B. Deshpande S. L. Kapur 《Journal of polymer science. Part A, Polymer chemistry》1971,9(5):1167-1172
The polymerization of acrylonitrile with the homogeneous catalyst system of VCl4–AlEt3 in acetonitrile at 40°C has been investigated. The rate of polymerization is found to be first-order with respect to monomer and inversely proportional to the catalyst concentration. The overall activation energy for this catalyst system is 10.97 kcal/mole. The inverse proportionality of rate of polymerization with the catalyst concentration is attributed to the permanent complex formation between the catalyst complex and acrylonitrile, and a reaction scheme is proposed. 相似文献
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C–H and N–H rotational-echo double-resonance (REDOR) NMR is developed for determining torsion angles in peptides. The distance between an X spin such as 13C or 15N and a proton is measured by evolving the proton magnetization under REDOR-recoupled X–H dipolar interaction. The proton of interest is selected through its directly bonded heteronuclear spin Y. The sidechain torsion angle χ1 is extracted from a 13Cβ-detected Hβ–N distance, while the backbone torsion angle φ is extracted from an 15N-detected HN–C′ distance. The approach is demonstrated on three model peptides with known crystal structures to illustrate its utility. 相似文献
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10.
Bhagwan S. Garg Ranjana Dixit Asha L. Singh 《Journal of Thermal Analysis and Calorimetry》1990,36(7-8):2567-2582
Three different types of iron(III) complexes, Fe(A)3, Fe(A)2(A') and Fe(A)(A')2, whereA is either piperidyldithiocarbamate or morpholyl dithiocarbamate andA' is glycine(oxine) acetylacetone have been prepared by reacting Fe(III) salt with sodium salt of piperidinedithiocarbamic acid or morpholine-dithiocarbamic acid and acetylacetone(oxine)-glycine in different ratios. The mixed ligand complexes have been characterised by elemental analysis, magnetic susceptibility measurements, infrared, electronic spectral techniques and by thermal analysis. Electronic spectral studies suggests that all the complexes possess distorted octahedral geometry. The magnetic moment of the high spin iron(III) complexes lies in the range of 5.88–6.00 and for low spin lies in the range of 3.36–4.34 B.M. TG studies show one step decomposition of complexes and formation of Fe2O3 at the end of the step. 相似文献