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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
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Journal ArticleDOI
TL;DR: In this paper, the spectral properties of the 1:1 and 1:2 saturated heterocycles with the free hydrogen halide were investigated, and the results for the furan complexes cannot be rationalized in this fashion.

13 citations

Journal ArticleDOI
TL;DR: DFT calculations were used to aid in the characterization of the excited states and biradicals involved in the cis-trans isomerization and to support the mechanism for the cis theomerization on the triplet surface.
Abstract: The irradiation of trans-vinylketones 1a–c yields the corresponding cis isomers 2a–c. Laser flash photolysis of 1a and 1b with 308 and 355 nm lasers results in their triplet ketones (T1K of 1), which rearrange to form triplet 1,2-biradicals 3a and 3b, respectively, whereas irradiation with a 266 nm laser produces their cis-isomers through singlet reactivity. Time-resolved IR spectroscopy of 1a with 266 nm irradiation confirmed that 2a is formed within the laser pulse. In comparison, laser flash photolysis of 1c with a 308 nm laser showed only the formation of 2c through singlet reactivity. At cryogenic temperatures, the irradiation of 1 also resulted in 2. DFT calculations were used to aid in the characterization of the excited states and biradicals involved in the cis–trans isomerization and to support the mechanism for the cis–trans isomerization on the triplet surface.

13 citations

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TL;DR: In this article, a matrix isolation technique was combined with infrared spectroscopy and theoretical calculations to identify and characterize the initial and secondary products in the thermal and photochemical reactions of OVCl 3 with ( CH 3 ) 2 CO.

13 citations

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TL;DR: In this article, the matrix isolation technique has been employed to isolate and characterize 1:1 molecular complexes of trimethylgallium with group VA bases, including the (CH 3 ) 3 Ga-SbH 3 complex.
Abstract: The matrix isolation technique has been employed to isolate and characterize 1:1 molecular complexes of trimethylgallium with group VA bases. Several of these, including the (CH 3 ) 3 Ga-SbH 3 complex, are reported for the first time. All of the complexes were characterized by a red shift of the GaC 3 antisymmetric stretch and an activation of the GaC 3 symmetric stretch. In addition, numerous perturbed vibrational modes of the base subunit were observed

13 citations


Cited by
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Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
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