Author
Bruce S. Ault
Other affiliations: University of Virginia
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.
Papers published on a yearly basis
Papers
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TL;DR: In this paper, hydrogen-bonded complexes of ethene and substituted ethenes with strong bases were isolated and characterized for the first time in argon matrices at 15 K. Coordination of the alkenic hydrogen to the electron donor was evidenced by distinct red shifts of the C-H stretching mode in the infrared spectrum.
Abstract: Hydrogen-bonded complexes of ethene and substituted ethenes with strong bases have been isolated and characterized for the first time in argon matrices at 15 K. Coordination of the alkenic hydrogen to the electron donor was evidenced by distinct red shifts of the C-H stretching mode in the infrared spectrum. These shifts ranged from 10 to 150 cm{sup {minus}1} and are considerably less than those observed previously for the corresponding alkynic complexes, suggesting a distinct but quite weak interaction. The perturbed ethenic hydrogen bending modes and carbon-halogen stretching modes were also observed for a number of systems. The larger the number of halogens on the substituted ethene, the larger the shifts, while fluorinated ethenes gave rise to larger shifts than their chlorine counterparts. Finally, trans-1,2-dichloroethene consistently gave rise to larger shifts with a given base than did the corresponding cis compound.
25 citations
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TL;DR: In this paper, the authors propose deux types of complexes avec coordination of ClF au cycle or a l'atome Br. Observation d'un deplacement de frequence en accord avec le caractere electronique du substituant.
Abstract: Etude des complexes 1:1 dont la formation se manifeste par un deplacement de la vibration de valence de ClF, en particulier, avec ClF dispose axialement au-dessus du cycle benzenique. Dans le cas de C 6 H 5 Br, suggestion de deux types de complexes avec coordination de ClF au cycle ou a l'atome Br. Observation d'un deplacement de frequence en accord avec le caractere electronique du substituant
24 citations
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24 citations
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24 citations
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TL;DR: In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.
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.
3,285 citations
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2,594 citations
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TL;DR: 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.
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.
2,582 citations
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TL;DR: In this Review, the fundamental characteristics of azide chemistry and current developments are presented and the focus will be placed on cycloadditions (Huisgen reaction), aza ylide chemistry, and the synthesis of heterocycles.
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.
1,766 citations
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TL;DR: The review covers the knowledge on photoremovable protecting groups and includes all relevant chromophores studied in the time period of 2000–2012 and the most relevant earlier works are discussed.
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.
1,274 citations