Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties.

The FTIR spectra of a series of 1H- and 2H- 1,2,3- and 1,2,4- triazoles and benzotriazoles were measured in the solid state. Assignments of the observed bands were facilitated by computation of the spectra using the density functional B3LYP method with the 6-311++G** basis set. The theoretical spectra show very good agreement with experiment.

Eclipsed acetaldehyde as a precursor for producing vinyl alcohol.

The MP2 and DFT/B3LYP methods at 6-311++G(d,p) and aug-cc-pdz basis sets have been used to probe the origin of relative stability preference for eclipsed acetaldehyde over its bisected counterpart. A relative energy stability range of 1.02 to 1.

Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study.

The electronic structure, the origin of the extraordinary stability and the reaction mechanisms of the decomposition reaction of the three-membered ring cyclopropenone (IO), its phenyl derivative (IIO) and its sulfur analogues (IS and IIS) have been investigated at the B3LYP/6-311+G** level of theory. All critical points on the reaction surface, reactants, transition states and intermediates were determined. Reaction rate constants and half-lives have been computed.

Understanding the decomposition reaction mechanism of chrysanthemic acid: a computational study.

Background: Chrysanthemic acid (CHA) is a major product from the photodecomposition of pyrethrin which is an important class of pesticide compounds.In the following paper, Hybrid density functional theory (DFT) calculations of the potential energy surface (PES) for three possible channels decomposition of chrysanthemic acid (cis-trans isomerization, rearrangement and fragmentation) have been carried at the B3LYP/6-311+G** level of theory. DFT was employed to optimize the geometry parameters of the reactants, transition states, intermediates and products based on detailed potential energy surfaces (PES).

Electronic structure of orotic acid III geometric feature and thermal properties of some transition metal orotic acid complexes.

The complexes of orotic acid with Co(II), Ni(II), Fe(III), Cu(II), and Cd(II) were prepared and their stoichiometry were determined by elemental analysis. Co(II) and Ni(II) give complexes with orotic acid of 1:1 ratio whereas that of the remaining transition metals give complexes of 1:2 ratio. The stereochemistry of the studied metal complexes has been established by analyses of their electronic spectra and magnetic susceptibilities.