Predicting properties of molecules using graph invariants

Topological indices (TIs) have been used to study structure-activity relationships (SAR) with respect to the physical, chemical, and biological properties of congeneric sets of molecules. Since there are many TIs and many are correlated, it is important that we identify redundancies and extract useful information from TIs into a smaller number of parameters. Moreover, it is important to determine if TIs, or parameters derived from TIs, can be used for global SAR models of diverse sets of chemicals. We calculated seventy-one TIs for three groups of molecules of increasing complexity and diversity: (a) 74 alkanes, (b) 29 alkylbenzenes, and (c) 37 polycyclic aromatic hydrocarbons (PAHs). Principal components analysis (PCA) revealed that a few principal components (PCs) could extract most of the information encoded by the seventy-one TIs. The structural basis of the first few PCs could be derived from their pattern of correlation with individual TIs. For the three sets of molecules, viz. alkanes, alkylbenzenes and PAHs, PCs were able to predict the boiling points reasonably well. Also, for the combined set of 140 chemicals consisting of the alkanes, alkylbenzenes and PAHs, the derived PCs were not as effective in predicting properties as in the case of individual classes of compounds.     

Surface Coating Rescues Proteins from Magnetite Nanoparticle Induced Damage

The presence of magnetic nanoparticles (NPs) in physiological systems induces toxicity through its effects on mitochondrial function and reactive oxygen species (ROS) imbalance. Magnetic NP induced cytotoxicity has been elaborately evaluated for impending threats, however, a detailed investigation is lacking. It is shown that the interaction of Fe₃O₄ NPs with cytochrome c can lead to different events based on the NPs to protein ratio, the solution conditions, and the type of surface protection. At low NPs concentration, rapid binding and subsequent electron transfer are the preferred events while at higher concentration slow oxidative modification of the protein is initiated. The slow event of protein modification yields conformational disorientation, loss of stability, and formation of amyloid‐like structures with cytochrome c. The possibility that the NP induced oxidative stress and age can work in concert to compromise different aspects of cellular quality control processes is discussed. Suitable surface modifications of the NPs inhibit their direct binding to the protein molecules and minimize NP induced toxicity.     

Accessing C2-Functionalized 1,3-(Benz)azoles through Transition Metal-Catalyzed C−H Activation

The skeletal presence of 1,3-azoles in a variety of bioactive natural products, pharmacophores, and organic materials demands the derivatization of such heteroarenes regioselectively. Plenty of cross-coupling as well as cyclocondensation reactions have been performed to build up these skeletons but remained commercially unrealizable. A couple of severe drawbacks are faced by these traditional protocols that require a more straightforward strategy to obviate them. Transition metal-catalyzed C−H functionalization has emerged as a superior alternative in that context. 1,3-Azoles and their benzo counterparts have been extensively functionalized exploiting both noble and earth-abundant transition metals. Lately, C-2 functionalization have gained much traction due to the ease of attaining high regioselectivity and installation of synthetically manipulative functionalities. This critical review presents a bird‘s eye view of all major C-2 functionalization of (benz)azoles catalyzed by a diverse set of metals performed over the past 15 years.     

Synthesis and structural characterisation of new Re(III) complexes using aldimines of α-amino acids as coligands

Complexes of the general formula [Re^III(L)Cl(PPh₃)₂] have been synthesised by reacting H₂L and [ReOCl₃(PPh₃)₂] in ethanol. Here H₂L represents imines of α-amino acids (glycine, l-alanine, l-valine, l-phenylalanine) derived from salicylaldehyde and naphthaldehyde. The crystal structure of one complex has been determined. The complexes are mononuclear, paramagnetic and display paramagnetic ¹H NMR in CDCl₃ solution. Their spectral and redox properties are scrutinised.     

Spectroscopy of 62Ni with the 61Ni(d, p) reaction

Differential cross sections, vector and tensor analysing powers have been measured for the ⁶¹Ni(d, p) reaction at a deuteron energy of 12.3 MeV. Most of the 30 transitions observed below 8.5 MeV excitation are dominated by a single j-value, which was determined from behaviour of the analysing power data. For a number of transitions it was possible to make unambiguous j-assignment relying on the established j-dependence of the T₂₂ tensor analysing power. The deduced spectroscopic factors indicate that the full strength of neutron transfer to the ($\text{2p, 1f}{}_{\mathrm{<mtext>5</mtext><mtext>2</mtext>}}$) and $\text{1}\text{g}{}_{\mathrm{<mtext>9</mtext><mtext>2</mtext>}}$ orbits was found and seven $\text{5}\text{2}{}^{\mathrm{+}}$ transitions were located above 5.3 MeV. The separated strengths of the $\text{3}\text{2}{}^{\mathrm{?}}\text{,}\text{1}\text{2}{}^{\mathrm{?}}\text{and}\text{5}\text{2}{}^{\mathrm{?}}$ transitions are compared with shell-model calculations for the low-lying states of ⁶²Ni.     

Tensor analysing powers of (d,p) reactions on 28Si, 67Zn, 90Zr and 208Pb at 12.3 MeV

The tensor analysing powers T₂₀ and T₂₂ of(d, p) reactions leading to several states of the final nuclei ²⁹Si, ⁶⁸Zn, ⁹¹Zr and ²⁰⁹Pb were measured at 12.3 MeV deuteron beam energy. The measured tensor analysing powers together with the vector analysing power and cross-section data are compared with DWBA calculations with and without the deuteron D-state. The D-state effects and j-dependence of the tensor analysing powers are discussed. The spin transfers involved in populating the 1.08, 1.88 and 3.30 MeV states in ⁶⁸Zn in the ⁶⁷Zn(d, p)⁶⁸Zn reaction are deduced to be predominantly $\text{1}\text{2}{}^{\mathrm{?}}$. This implies an assignment for the 3.287 MeV level of ⁶⁸Zn of J^π = 2⁺.