Current Organic Chemistry - Volume 10, Issue 7, 2006

This issue is about theoretical organic chemistry, a versatile discipline that has contributed considerably to the understanding of how organic molecules react. It is our greatest pleasure to share with the readers the wonderful reviews by some of the eminent scientists in this field. The interesting chemistry of rare-gas containing organic molecules is reviewed by Prof. McDowell from University of Cambridge, England. Th Read More

This review summarizes a literature survey on chiral recognition as viewed from a theoretical point. Nevertheless, experimental results in the gas-phase are reported when they are relevant for the theoretical calculations. The review is divided into the following sections: general considerations, experiment vs. theory; pure theoretical results; solvent effects; metals as glue; optical rotatory power, and conclusions.

This review deals with the panorama of current theoretical methods applied to study chemical and physical chemistry properties of cyclodextrins and their inclusion complexes. This study covers from 1998 to the present, with the exception of some papers not included in a rather recent review.

Supramolecular structures are formed by holding two or more molecules without covalent bonds. Although rotaxanes are not supramolecular species but real molecules, the interactions existing between the fragments composing rotaxanes are of the same type of those in supramolecular species. Rotaxanes and cyclodextrins are the two structures being considered in this review. The contribution of the authors in the study Read More

Intermolecular interactions of aromatic molecules ( π/π , OH/π , NH/π and cation/π interactions) are important in many fields of chemistry and biology. These interactions are important for crystal structures, stability of biological systems and their molecular recognition processes. Detailed information on the interactions of aromatic molecules is essential for improved material and drug design. However it is not an easy task Read More

The review reports recent progress in the studies of substituent effects in isolated molecules, i. e. based either on the experimental gas-phase acidities (basicities), or on quantum chemical calculations. Attention was focused on cases when the results differed from or exceeded the traditional views: redefinition of the inductive effect, quantitative estimation of resonance, validity of the Hammett equation, interpretati Read More

The elucidation of the molecular structure-property relationships requires the rational estimation of steric and electronic effects which govern the molecular structures. To this end, we proposed a simple ab initio method called orbital deletion procedure (ODP) which can quantitatively probe the intramolecular electron transfer effect in carbocations and boranes. This method can not only explore the impact of electron transfer o Read More

The main focus of this review is a new class of neutral molecules containing chemically bonded rare gas atoms. These compounds are given by the general formula HRgX, where Rg denotes a rare gas atom and X denotes an atom or group of atoms having high electron affinity. They are usually produced by photolysis of a HX precursor in low temperature rare-gas matrices. These novel compounds are highly polar and form wea Read More

Herein we present an overview of the theoretical studies on the cleavage of the β-lactam C-N bond in aqueous solution and in enzymatic media. We discuss first the alkaline hydrolysis of β-lactams that has been investigated thoroughly by means of semiempirical, ab initio, and density functional calculations, while solvent effects have been typically included using a discrete and/or continuum representation of solvent. These comp Read More