The wave function of the promoted (4_p) state of boron of configuration (1s²; 2s¹; 2p²) obtained as a result of promotion of one electron from 2s to 2p orbital in the ground state, is calculated. These results indicate that this promotion leads to a ‘contraction’ of both 2s and 2p orbitals.

Selective multi-photon dissociation (MPD) of Freon-22 (CF₂HC1) molecules has been carried out using a TEA CO₂ laser at various CO₂ laser lines (9P(20)-9P(26)) in order to maximize the yield of C-13 isotope in the product (C₂F₄) at an enrichment factor of 100. The effects of laser pulse tail due to the presence of N₂ in the laser mixture on the enrichment factor and yield of C-13 are investigated. It is found that the addition of a small amount of N₂ is possible in the laser mixture without a significant drop in the yield at desired enrichment factor. Addition of a small amount of N₂ improves the laser efficiency considerably. At a given pulse energy, a slight change in the near field intensity distribution of a laser severely affects the selectivity of C-13 isotope. The computed far-field intensity distributions of the measured near-field intensities show marked spatial variation in the focal spots that leads to a drop in selectivity. For macroscopic production of C-13 isotope a simple and novel multi-pass cavity has been designed and tested to focus the energy repeatedly keeping the optimum fluence constant at each focal spot.

Multi-photon dissociation of Freon-22 (CF₂HC1) at low temperatures has been carried out to separate the C-13 isotope using a TEA CO₂ laser. Yield and enrichment of C-13 isotope in the product C₂F₄ are studied at 9P(22) laser line as a function of temperature (−50°C to 30°C). It is observed that at a given fluence when the temperature is lowered the yield decreases and the enrichment factor of C-13 increases.

Room temperature irradiation of CF₂HC1 towards the blue edge of C-13 absorption (i.e. at 9P(20) laser line) gives low yield of the product (C₂F₄) at a fluence, which produces the desired enrichment factor of 100. An increase in fluence gives very high yield of C₂F₄ but the enrichment factor is very low. Irradiating CF₂HC1 at a temperature of −10°C enhances the enrichment factor to 100 and the yield obtained is comparable to that towards the red edge of C-13 absorption (i.e. at 9P(26) laser line).

At a given enrichment factor higher enrichment efficiency is achieved when CF₂HC1 is irradiated at lower temperature.

Contact transformation is an operator transformation method in time-independent perturbation theory which is used successfully in molecular spectroscopy to obtain an effective Hamiltonian. Floquet theory is used to transform the periodic time-dependent Hamiltonian, to a time-independent Floquet Hamiltonian. In this article contact transformation method has been used to get the analytical representation of Floquet Hamiltonian for quadrupolar nuclei with spin 𝐼 = 1 in the presence of an RF field and first order quadrupolar interaction in magic angle spinning NMR experiments. The eigenvalues of contact transformed Hamiltonian as well as Floquet Hamiltonian have been calculated and a comparison is made between the eigenvalues obtained using the two Hamiltonians.

Binding of metal complexes of C2-glucosyl conjugates with DNA has been established by absorption and fluorescence studies. Conformational changes occurred in DNA upon binding have been studied by circular dichroism. All these studies are suggestive that the metal complexes bind to DNA through intercalation. Binding of di-nuclear copper complex 5 was found to be stronger when compared to the other complexes studied. Copper complexes were found to cleave the plasmid DNA in the absence of oxidizing or reducing agent, whereas, zinc complexes do not cleave. Metal complexes have shown toxicity to the HeLa and MCF-7 cell lines.Morphological studies, western blot and FACS analysis are suggestive of apoptotic cell death induced by the metal complexes. Di-nuclear copper complexes were found to be better as compared to the mononuclear ones in binding, plasmid cleavage and also in causing more cell death.

Ordered mesoporous material SBA-15 was synthesized and used as a support for the preparation of molybdenum sulphide catalysts through precipitation from homogeneous solution (PFHS) technique with the Mo content varying from 2-12 wt%. The prepared catalysts were evaluated for thiophene hydrodesulphurization catalytic activities at 400$^\circRC. Catalysts prepared through PFHS method resulted in highly dispersed MoS₂ catalysts, which were inferred from powder X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), low temperature oxygen chemisorptions (LTOC) and BET surface area analysis. The relationship between XPS intensity ratio, oxygen chemisorption and catalytic activities is discussed in terms of highly dispersed nano particles of MoS₂ and its consequence in accommodating more promoted atoms at the edge sites.

A new type of tricyclic triazolooxazine derived N-heterocyclic carbene precursors were developed by the alkylation reaction of a tricyclic triazolooxazine framework. In particular, the reaction of 5a,6,7,8,9,9ahexahydro-4𝐻-benzo[𝑏][1,2,3]triazolo[1,5-𝑑][1,4]oxazine with methyl iodide and ethyl iodide yielded the tricyclic triazolooxazine derived N-heterocyclic carbene precursors, (1−2)a, in 67−84% yield. The tricyclic triazolooxazinium iodide salts, (1−2)a, underwent metallation in a straight forward manner upon treatment with PdCl₂ in the presence of K₂CO₃ in pyridine to give the trans-{3-(R)-5a,6,7,8,9,9a-hexahydro-4𝐻-benzo[𝑏][1,2,3]triazolo[1,5-𝑑][1,4]oxazin-4-ylidene} PdI₂(pyridine) [R = Me (1b), Et (2b)] complexes in 23−25% yield. The new tricyclic triazolooxazine derived N-heterocyclic carbene moiety, as stabilized upon binding to palladium in the (1−2)b complexes, was structurally characterized by the X-ray single crystal diffraction studies.

The monomeric tetrakis (5,10,15,20-𝑝-bromophenyl) manganese porphyrin has been converted to a micro- and mesoporous material of surface area 1301m²/g by carefully manipulating the reaction conditions of Suzuki coupling. This material has been tested for its oxidizing ability of cycloalkenes/alkane by 𝑡-BuOOH, H₂O₂, CumOOH and m-CPBA. The catalyst is found to oxidize the alkenes selectively and it is not destroyed even 5% in 10 cycles of successive oxidation processes in one pot. The parent monomer gets destroyed appreciably under similar oxidizing conditions.

Two nanoporous perylene bis-imide linked metalloporphyrin framework catalysts have been synthesized via condensation of 5,10,15,20-tetrakis-(4′-aminophenyl) iron(III) porphyrin chloride or 5,10, 15,20-tetrakis-(4′-aminophenyl) manganese(III) porphyrin chloride with perylene-3,4,9,10-tetracarboxylic dianhydride. Both the materials were crystalline in nature and were characterized by electron microscopy techniques, solid-state ¹H-¹³C CP/MS NMR, powder X-ray diffraction (PXRD), and magnetic susceptibility measurements. The nitrogen gas physisorption study has indicated that both materials are porous in nature and have BET surface area with 653 m²/g and 974 m²/g with uniform pore size of 2.8 nm. These materials were found to act as very good heterogeneous catalysts for selective oxidation of alkanes and alkenes with tert-butyl hydroperoxide and were not degraded even after multiple uses up to 10 cycles.

In this paper we explore the validity of the Rosenfeld and the Dzugutov relation for the Lennard- Jones (LJ) system, its repulsive counterpart, the WCA system and a network forming liquid, the NTW model. We find that for all the systems both the relations are valid at high temperature regime with an universalexponent close to 0.8. Similar to that observed for the simple liquids, the LJ and the WCA systems show a breakdown of the scaling laws at the low temperature regime. However for the NTW model, which is a simple liquid, these scaling laws are valid even at lower temperature regime similar to that found for ionic melts. Thus we find that the NTW model has mixed characteristics of simple liquids and ionic melts. Our study further reveals a quantitative relationship between the Rosenfeld and the Arrhenius relations. For strong liquids, the validity of the Rosenfeld relation in the low temperature regime is connected to it following the Arrhenius behaviour in that regime. Finally we explore the role of pair entropy and residual multiparticle entropy in the dynamics as a function of fragility of the systems.

The Ag-O₂ interaction, which is at the center-stage of Ag-catalyzed partial oxidation reactions, is studied with NAP-UPS up to 0.2 mbar O₂ pressure between 295 and 550 K. Three temperature regimes were identified for distinct Ag-O₂ interaction, which are (a) 295–390 K, where mainly dissociative chemisorption of O₂ happens, (b) 390–450 K, where diffusion of O-atoms into the sub-surfaces of Ag is prominent, and (c) >450 K, where metastable oxide forms on polycrystalline Ag surfaces. The work function (WF) of Ag changed from4.95 (<=390 K) to 5.30 eV (390–450 K), and then to 5.7 eV (>=450K) at 0.1mbar O₂ pressure. Oxygen population in the sub-surfaces imparts crucial modifications to Ag at 390–450 K; it makes the surface to be electron-deficient that relates to the change in the WF of Ag and facilitates the formation of space charge layer on Ag surface. Oxygen adsorbed on such modified Ag-surfaces is electrophilic in nature, and this appears at a higher binding energy in core level XPS than the chemisorbed oxygen on metallic Ag. This is supported by angle-dependent NAP-XPS studies. The subsurface population of oxygen in Ag no longer persists at >410K when the O₂ supply is removed. A high ratio of antibonding/bonding O 2p bands suggests the unique silver-oxygen interaction under the measurement conditions.