In the title complex, [Co(C(20)H(22)N(4)O)(2)](C(6)H(2)N(3)O(7))(2)·2C(3)H(7)NO, the Co(II) ion is coordinated by two sets of two N atoms and an O atom from two independent tridendate ligands in a distorted octa-hedral coordination environment. There are significant differences between chemically equivalent coordination bond lengths. The crystal structure is stabilized by weak inter-molecular C...

The title compound, [CuCl2(C12H12N2)] n , was obtained via a DMSO-mediated dehydration of Cu(4,4'-dimethyl-2,2'-bi-pyridine)-copper(II)·0.25H2O. The central Cu(II) atom is coordinated in a distorted trigonal-bipyramidal geometry by two N atoms of a chelating 4,4'-dimethyl-2,2'-bi-pyridine ligand [average Cu-N = 2.03 (3) Å] and three Cl atoms, one terminal with a short Cu-Cl bond of 2.2506 (10) ...

The solid state thermochemical decomposition kinetics and activation energy of neat 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) and its DNNC-d6 deuterium labeled analogue were obtained by isothermal differential scanning calorimetry (IDSC) at 142, 145, and 148 ◦C. Global rate constants and kinetic deuterium isotope effect (KDIE) data from the exothermic decomposition process suggest that homol...

This paper applies a unified and integrative financial engineering perspective to key derived concepts in traditional fixed income analysis, with the purpose of enhancing conceptual insights and motivating computational applications. The emphasis on annuity factors and their impact on duration and convexity differs from the focus prevailing in related discussions. By decomposing the cashflow st...

We report the critical point for site percolation for the “explosive” type for 2D square lattices using Monte Carlo simulations and compare it to the classical well known percolation. We use similar algorithms as have been recently reported for bond percolation and networks. We calculate the “explosive” site percolation threshold as pc = 0.695 and we find evidence that “explosive” site percolat...

We prove that the spectral gap of the Swendsen-Wang dynamics for the random-cluster model on arbitrary graphs with m edges is bounded above by 16m logm times the spectral gap of the single-bond (or heat-bath) dynamics. This and the corresponding lower bound (from [U12]) imply that rapid mixing of these two dynamics is equivalent. Using the known lower bound on the spectral gap of the Swendsen-W...

The spectrum-detected smallest sulfide clusterfullerene Sc2S@C68 has not been characterized yet. Herein, we explored a series of Sc2S@C68 species to determine which could be the most promising isomer. The results suggest that a sulfide cluster encapsulated in the C2v(6073)-C68 cage which violates the isolated pentagon rule (IPR) with two opposite pentalenes has the lowest energy and an overwhel...

1N-methyl-1S-methyl-2-nitroethylene (NMSM) is an important intermediate in the synthesis of anti-ulcer drug Ranitidine. NMSM is a push pull alkene equivalent to glycine possessing both electron-donating and withdrawing nitro group at both ends of olefinic bond. The solid phase FT-IR and FT-Raman spectra of NMSM have been recorded in the region 4000-400cm and 3500-100cm, respectively. The molecu...

Bosonic and fermionic Hubbard models on the checkerboard lattice are studied numerically for infinite on-site repulsion. At particle density n=1/4 and strong nearest-neighbor repulsion, insulating Valence-Bond crystals (VBC) of resonating particle pairs are stabilized. Their melting into superfluid or metallic phases under increasing hopping is investigated at T=0 K. We identify a novel and unc...

Ultrafast electron diffraction is a unique method for the studies of structural changes of complex molecular systems. In this contribution, we report direct ultrafast electron diffraction study of the evolution of short-lived intermediates in the course of a chemical change. Specifically, we observe the transient intermediate in the elimination reaction of 1,2-diiodotetrafluoroethane (C2F4I2) t...