Development of a new catalytic and sustainable methodology for the synthesis of benzodiazepine triazole scaffold using magnetically separable CuFe2O4@MIL-101(Cr) nano-catalyst in aqueous medium

Magnetically retrieval CuFe₂O₄@MIL-101(Cr) metal–organic framework was successfully prepared from easily available starting materials and characterized using various spectroscopic and analytical techniques such as powder X-ray diffraction, scanning electron microscopy, energy dispersive X-ray, transmission electron microscopy, elemental mapping, Fourier transform infrared spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy, Brunauer–Emmett–Teller, vibrating sample magnetometer, and inductively coupled plasma optical emission spectroscopy. The catalyst was then used in the synthesis of benzodiazepines containing a triazole moiety in water. The advantages of this protocol include high yields, reusability of the catalyst, and gram-scale synthesis.     

Reduced graphene oxide supported copper oxide nanocomposites: An efficient heterogeneous and reusable catalyst for the synthesis of ynones, 1,3-diynes and 1,5-benzodiazepines in one-pot under sustainable reaction conditions

A greener and efficient method for the synthesis of ynones and 1,3-diynes using copper oxide nanoparticles (CuONPs) doped reduced graphene oxide (CuO@rGO) catalyst under palladium, ligand and solvent free conditions have been developed. The catalyst was subsequently utilized for the synthesis of biologically active 1,5-benzodiazepines in one pot via sequential addition of acyl chlorides, terminal alkynes and o-phenylenediamines. The methodology initially involves in situ formation of ynones which react with o-phenylenediamines in presence of ethanol to afford a wide variety of benzodiazepines. Mild reaction conditions, good to an excellent yield of the products, cheap and recyclable catalyst make this methodology environmentally benign and sustainable.     

Damping of the high-spin neutron hole orbitals of the207Pb

The neutron strength functions of the high-spin 1g _7/2 and 1h _11/2 hole states of the²⁰⁷Pb have been deduced within the formalism of the hole-core vibrational coupling scheme. The attenuation of the shell-model strengths of these two high-spin hole states have been compared with the distribution of the neutron strength functions of the discrete 1h _9/2 and 1i _13/2 states. The theoretical results have been discussed in the light of the recent experimental findings on the neutron hole orbitals of the²⁰⁷Pb nucleus. Side by the side the implication of the present research works has been reviewed on the basis of the other existing theoretical calculations on the high-spin neutron hole states of the²⁰⁷Pb.     

Reduced variable molecular dynamics

This article describes an extension to previously developed constraint techniques. These enhanced constraint methods will enable the study of large computational chemistry problems that cannot be easily handled with current constrained molecular dynamics (MD) methods. These methods are based on an O(N) solution to the constrained equations of motion. The benefits of this approach are that (1) the system constraints are solved exactly at each time step, (2) the solution algorithm is noniterative, (3) the algorithm is recursive and scales as O(N), (4) the algorithm is numerically stable, (5) the algorithm is highly amenable to parallel processing, and (6) potentially greater integration step sizes are possible. It is anticipated that application of this methodology will provide a 10- to 100-improvement in the speed of a large molecular trajectory as compared with the time required to run a conventional atomistic unconstrained simulation. It is, therefore, anticipated that this methodology will provide an enabling capacity for pursuing the drug discovery process for large molecular systems. © 1995 John Wiley & Sons, Inc.     

Spectrum of the high spin neutron hole states of205Pb

The high resolution (³He,α) reaction on²⁰⁶Pb shows the distribution of the 2f _7/2, 1h _9/2 and 1i _{1 3/2} neutron states of²⁰⁵Pb within the 6 MeV excitation energy of²⁰⁵Pb. The spectrum of these three-hole states is obtained within the hole-core vibrational coupling scheme. The shell model energies of the neutron hole states arising from the core-polarization effect are compared with the Bansal-French energy weighted sum rule. The possible implication of the present neutron hole energies has been discussed in the light of the deduced shell model wave functions of the collective states of²⁰⁶Pb.     

Low-lying vibrational states of145,147,149Nd

The fragmented neutron states in^145,147,149Nd detected through¹⁴⁴Nd(d, p) and^148,150Nd(d, t) reactions can be accounted for in terms of quasiparticles coupled with anharmonic vibrator model. The wave functions, obtained from diagonalisation of the Hamiltonian matrices are utilised to calculate B(E2), B(M1) and branching ratios in^145,147Nd. The calculated results are discussed in the light of the recent experimental findings.     

The proton strength distribution of the 1g 9/2 state of41Sc

The distribution of the 1g _9/2 proton state of the⁴¹Sc has been obtained within the framework of the coreparticle coupling model scheme. The theoretical distribution pattern of this high-spin proton orbital has been compared with the recent high resolution experimental works performed on the⁴⁰Ca target nucleus. The results obtained in the work has also been compared with the other existing theoretical results.