Abstract C 8 H 7 N 3 O, orthorhombic, Pccn (no. 56), a = 9.9071(14) Å, b 11.1950(19) c 13.315(2) V 1476.8(4) Å , Z 8, R gt ( F ) 0.0356, wR ref 2 0.1034, T 100(2) K, β 90 ° .

The current Venus climate is largely regulated by globally-covered concentrated sulfuric acid clouds from binary condensation of (H2SO4) and water (H2O). To understand this complicated H2SO4-H2O gas-cloud system, previous theoretical studies either adopted microphysical calculations or assumed that both H2SO4 H2O vapor follow their saturation pressure. In study, we developed a simple one-dimens...

We present numerical computations and analysis of atomic-to-molecular (H i-to-H2) transitions in cool (?100 K), low-metallicity, dust-free (primordial) gas which molecule formation occurs via cosmic-ray-driven negative ion chemistry removal is by a combination far-UV photodissociation cosmic-ray ionization dissociation. For any temperature, the behavior depends on ratio Lyman–Werner (LW) band F...

In this study, functionalized β-cyclodextrin (β-CD) by aldehyde group was investigated as an oxidase enzyme mimic for the amino phenol oxidation. All calculations were performed by GAUSSIAN 09 package using two layers ONIOM method at the ONIOM (MPW1PW91/6-311++G(d,p)/UFF) level. In the first step, H2O2 is encapsulated in the hydrophobic cavity. In the second step, H2<...

Abstract The new compounds with the sum formulae [Cs([18]crown‐6)] 2 [Zn(C H) 4 ] ⋅ 8NH 3 , Rb [Rb([18]crown‐6)(NH )][Cd(C {[18]crown‐6 2NH } NH and [Cs([2.2.2]crypt)][In(C 6 H 5 ) (C H)] were synthesized in liquid ammonia. anionic units show tetrahedrally coordinated central atoms four hydrogenacetylide ligands or one C − three ligands. Solid state starting materials for these either A ( =Rb, ...

Abstract C 11 H 10 N 2 O 3 S, monoclinic, Cm (no. 8), a = 10.8483(7) Å, b 9.3377(8) c 5.4086(3) β 95.398(6)°, V 545.45(7) Å , Z 2, R gt ( F ) 0.0576, wR ref 0.1429, T 293(2) K.

In this study using Equation of State/ Helmholtz excess energy function,  EOS/AE, two new local composition-Equation-of State mixing rules, LCEOS1 and LCEOS2 were developed in which the energy interaction parameters were expressed in terms of attractive and repulsive parameters of the cubic equation of state. The EOS/AE models are applied for equilibrium calculation of nat...