Bruce S. Ault

Bio: Bruce S. Ault is an academic researcher from University of Cincinnati. The author has contributed to research in topics: Matrix isolation & Infrared spectroscopy. The author has an hindex of 30, co-authored 269 publications receiving 4190 citations. Previous affiliations of Bruce S. Ault include University of Virginia.

Infrared matrix isolation study of the interaction of sulfur trioxide with soft Lewis bases

Abstract: Infrared spectroscopy has been coupled with the matrix isolation technique for a study of the molecular complexes formed between SO/sub 3/ and soft Lewis bases (phosphorus and sulfur bases). Each 1:1 complex was characterized by a significant shift of the antisymmetric stretching mode of the SO/sub 3/ subunit as well as by the perturbation of certain base vibrational modes. The shifts observed in this study were substantially larger than those seen in previous studies of the complexes of SO/sub 2/ with oxygen and nitrogen bases. This is in disagreement with predictions based on the proton affinity of the base, but fits well with the principles of hard/soft acid/base theory. The data are also in good agreement with the extensive data on HF complexes of similar bases.

The density functional formalism, its applications and prospects

Abstract: A scheme that reduces the calculations of ground-state properties of systems of interacting particles exactly to the solution of single-particle Hartree-type equations has obvious advantages. It is not surprising, then, that the density functional formalism, which provides a way of doing this, has received much attention in the past two decades. The quality of the energy surfaces calculated using a simple local-density approximation for exchange and correlation exceeds by far the original expectations. In this work, the authors survey the formalism and some of its applications (in particular to atoms and small molecules) and discuss the reasons for the successes and failures of the local-density approximation and some of its modifications.

The Halogen Bond

Abstract: The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity. In this fairly extensive review, after a brief history of the interaction, we will provide the reader with a snapshot of where the research on the halogen bond is now, and, perhaps, where it is going. The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.

Organic Azides: An Exploding Diversity of a Unique Class of Compounds

Abstract: Since the discovery of organic azides by Peter Griess more than 140 years ago, numerous syntheses of these energy-rich molecules have been developed. In more recent times in particular, completely new perspectives have been developed for their use in peptide chemistry, combinatorial chemistry, and heterocyclic synthesis. Organic azides have assumed an important position at the interface between chemistry, biology, medicine, and materials science. In this Review, the fundamental characteristics of azide chemistry and current developments are presented. The focus will be placed on cycloadditions (Huisgen reaction), aza ylide chemistry, and the synthesis of heterocycles. Further reactions such as the aza-Wittig reaction, the Sundberg rearrangement, the Staudinger ligation, the Boyer and Boyer-Aube rearrangements, the Curtius rearrangement, the Schmidt rearrangement, and the Hemetsberger rearrangement bear witness to the versatility of modern azide chemistry.

Photoremovable Protecting Groups in Chemistry and Biology: Reaction Mechanisms and Efficacy

Abstract: The review covers the knowledge on photoremovable protecting groups and includes all relevant chromophores studied in the time period of 2000–2012; the most relevant earlier works are also discussed.