Ab initio studies of the protonation of CO,N2 and NO+: Calculation of the minimum energy reaction paths

Ab initio molecular orbital calculations employing a 4-31G basis set have been used to study the minimum energy paths for the formation of HCO⁺, COH⁺, and HCOH²⁺ from CO by protonation. The protonation of N₂ to give NNH⁺ and HNNH²⁺ and of NO⁺ to form HNO²⁺ and NOH²⁺ have also been investigated. All species formed have linear equilibrium geometries and the minimum energy path for approach of the proton is along the line-of-centers of the heavy atoms. Energy barriers to the formation of the various species are given, where appropriate, and changes in geometry, ordering of molecular orbitals and orbital occupancy are discussed.     

On bounds for the range of ordered variates II

Letx ₁, ,x _n be real numbers with ₁ ⁿ x _j =0, |x ₁ ||x ₂ ||x _n |, and ₁ ⁿ f(|x _i |)=A>0, wheref is a continuous, strictly increasing function on [0, ) withf(0)=0. Using a generalized Chebycheff inequality (or directly) it is easy to see that an upper bound for |x _m | isf ^–1 (A/(n–m+1)). If (n–m+1) is even, this bound is best possible, but not otherwise. Best upper bounds are obtained in case (n–m+1) is odd provided either (i)f is strictly convex on [0, ), or (ii)f is strictly concave on [0, ). Explicit best bounds are given as examples of (i) and (ii), namely the casesf(x)=x ^p forp>1 and 0<p<1 respectively.     

The solubility of bosentan in aqueous-2-propanol mixtures at several temperatures,measurement and data correlation

ABSTRACT

The solubilities of bosentan (BST) in binary aqueous mixtures of 2-propanol at temperatures ranging from 293.15 to 313.15 K were determined using a shake-flask method. The produced data were modelled with the Jouyban-Acree-van’t Hoff model and difference between the predicted data and experimental ones were illustrated by percent average relative deviations (%ARD). Moreover, the thermodynamic functions of dissolution for BST in the aqueous 2-propanol solutions were computed which suggest that the dissolution process is endothermic and not spontaneous.     

Solvatochromic Solvent Polarity Measurements In Analytical Chemistry: Synthesiss And Applications Of Et-30

Abstract

The E_T(30) scale of solvent polarity has been shown to be useful in examining many diverse analytical processes. It is based on the charge transfer absorption of 2,6-diphenyl-4-(2,4,6-triphenyl-N-pyridinio)phenolate (referred to as ET-30 in this paper). Unfortunately, use of the E_T(30) scale has been hindered by (a) the lack of a commercial source of the ET-30 dye and (b) the lack of an English language synthetic procedure. Here we discuss recent applications of the E_T(30) scale to analytical techniques, as well as a simplified procedure for the synthesis of ET-30.