This review highlights, among others, the following reports in the field of computational
chemistry mostly for the years 2006 and 2007:(i) challenges to the authority of the B3LYP …

Small carbocations are of longstanding interest in mass spectrometry, organic chemistry and
astrophysics, but there are few measurements of their spectroscopy in the gas phase. Of …

A guide to analyzing the structures and properties of organic molecules Until recently, the
study of organic molecules has traveled down two disparate intellectual paths—the …

Pyridinyl amide ion pairs carrying various electron-withdrawing substituents were
synthesized with selected ammonium or phosphonium counterions. Compared to neutral …

The reactions of hypochlorous acid (HOCl) with ammonia,(di) methylamine, and heterocyclic
amines have been studied computationally using double-hybrid DFT methods (B2PLYP-D …

Chlorination of amides is of utmost importance in biochemistry and environmental chemistry.
Despite the huge body of data, the mechanism of reaction between amides and …

The antiepileptic drug carbamazepine (CBZ) is one of the most persistent pharmaceuticals
in the environment. Its chemical fate is influenced by the type of wastewater treatment. This …

In order to perform a complete search for prereactive complexes between arenes and
chlorine, the stochastic search method was employed. Stationary points are optimized at …

The reaction of vinyl chloride (VC) with (α-diimine) PdMe+ species yields (α-diimine) PdCl
(propene)+. Isotope labeling experiments using the deuterium-labeled vinyl chlorides 1-VC …

Due to the extremely weak nucleophilicity of the carborane anion, carborane acids protonate
organic compounds, providing stable carbocation salts. This chapter begins with …