This study represents an integrated approach towards understanding the vibrational, electronic, NMR, and structural aspects, and reactivity of 1-(4-chloro-phenyl)-3-phenyl-succinimide (CPPS). A detailed interpretation of the FT-IR, UV and NMR spectra were reported. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated with the help of density fu...

MP2, DFT and CCSD methods with 6-311++G** and aug-cc-pvdz basis sets have been used to probe the structural changes and relative energies of E-prop-2-ynylideneamine (I), Z-prop-2-ynylideneamine (II), prop-1,2-diene-1-imine (III) and vinyl cyanide (IV). The energy near-equivalence and provenance of preference of isomers and tautomers were investigated by NBO calculations using HF and B3LYP metho...

Using natural bond orbital theory, aromatic stabilisation energies (NBO-ASEs) were calculated for neutral and cationic monoheterocyclic three-membered rings C2H2X(R)n (X = group 14-17 elements of rows 3-5; R F, H or SiH3; n 0-2). Generally, there was a decrease in the (anti)aromatic nature molecule moving down as either stabilizing overlap (aromaticity) destabilising interactions (antiaromatici...

Ultra-low sulfur steel has excellent resistance to pitting and hydrogen-induced cracking, is mainly used for gas pipeline steel, drilling structural parts of offshore platforms. This study reveals the limiting aspects desulfurization at slag–metal interface from perspective experimental theoretical calculations. Based on XPS results, quantitative analysis shows that relative contents Si O are d...

Imaging the three-dimensional atomic-scale structure of complex interfaces has been the goal of many recent studies, due to its importance to technologically relevant areas. Combining atom-probe tomography and aberration-corrected scanning transmission electron microscopy (STEM), we present an atomic-scale study of ultrathin (~5 nm) native oxide layers on niobium (Nb) and the formation of order...

Polarizable interaction potentials, parametrized using ab initio electronic structure calculations, have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr(2)Y(2)O(7)-Y(3)NbO(7) system and to link the dynamical properties to the degree of lattice disorder. Across the composition range, this system retains a disordered fluori...

1. A highly purified sporopollenin fraction from Corylus avellana pollen was obtained using a gentle method employing hydrolyzing enzymes (pronase, lipase, cellulase, amylase, cellulysin) and an exhaustive extraction using different solvents. 2. The sporopollenin fractions were degraded by potash-fusion and nitrobenzene oxidation and the low molecular decomposition products were analyzed by TLC...

Dye sensitized solar cells (DSSCs) are currently attracting widespread academic and commercial interest for the conversion of sunlight into electricity because of their low cost and high DSSCs are similar to natural photosynthesis in the initial processes involving in light-harvesting and charge separation. To gain a better understanding of the role of the sensitizer, particularly of its electr...

This work presents a heuristic for describing the next best view location for an autonomous agent exploring an unknown environment. The approach considers each robot as a point mass with omnidirectional and unrestricted vision of the environment and line-of-sight communication operating in a polygonal environment which may contain holes. The number of robots in the team is always sufficient for...

Iron sulfur cluster anions (FeS)m- (m = 2-8) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by density functional theory (DFT) calculations. The most probable structures and ground state spin multiplicities for (FeS)m- (m = 2-8) clusters are tentatively assigned through a comparison of their theoretical and experiment first vertic...