Jerry A. Boatz

Edwards Air Force Base

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Karl O. Christe

University of Southern California

106

Ralf Haiges

University of Southern California

Mark S. Gordon

Iowa State University

Thorsten Schroer

University of Southern California

P. W. Langhoff

University of California, San Diego

Muhammed Yousufuddin

University of North Texas at Dallas

William W. Wilson

North Dakota State University

Kamran B. Ghiassi

Edwards Air Force Base

Jeffrey A. Sheehy

SpaceTech (United States)

Ashwani Vij

Central University of Haryana

Cooperative Institutions

Edwards Air Force Base

United States Air Force Research Laboratory

University of Southern California

Iowa State University

Ames National Laboratory

Johns Hopkins University

Point Loma Nazarene University

Pacific Northwest National Laboratory

Purdue University West Lafayette

University of Alabama

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Polyazide Chemistry: Preparation and Characterization of As(N3)5, Sb(N3)5, and [P(C6H5)4][Sb(N3)6].

ChemInform (2005)

Ralf Haiges Jerry A. Boatz Ashwani Vij Vandana Vij Michael Gerken

Abstract For Abstract see ChemInform Abstract in Full Text.

Characterization

10.1002/chin.200510021

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Citations (0)

Reaction of Chlorosulfonyl Isocyanate (CSI) with Fluorosubstituted Alkenes: Evidence of a Concerted Pathway for Reaction of CSI with Fluorosubstituted Alkenes (Preprint)

Dale F. Shellhamer Kevyn J. Davenport Danielle M. Hassler Kelli R. Hickle Jacob J. Thorpe

Abstract : Concerted reactions are indicated for the electrophilic addition of chlorosulfonyl isocyanate with monofluoroalkenes. A vinyl fluorine atom on an alkene raises the energy of a step-wise transition state more than the energy of the competing concerted pathway. This energy shift induces CSI to react with monofluoroalkenes by a one-step process. The low reactivity of CSI with monofluoroalkenes, stereospecific reactions, the absence of 2:1 uracil products with neat fluoroalkenes and quantum chemical calculations support a concerted pathway.

Alkene

Concerted reaction

Reactivity

Isocyanate

Transition state

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Ab initio studies of HXYPO and XYPOH molecules

The Journal of Physical Chemistry (1984)

Mark S. Gordon Jerry A. Boatz Michael W. Schmidt

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAb initio studies of HXYPO and XYPOH moleculesMark S. Gordon, Jerry A. Boatz, and Michael W. SchmidtCite this: J. Phys. Chem. 1984, 88, 14, 2998–3002Publication Date (Print):July 1, 1984Publication History Published online1 May 2002Published inissue 1 July 1984https://pubs.acs.org/doi/10.1021/j150658a015https://doi.org/10.1021/j150658a015research-articleACS PublicationsRequest reuse permissionsArticle Views46Altmetric-Citations28LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts

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10.1021/j150658a015

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Citations (29)

Energetic Ionic Liquids Based on Anionic Rare Earth Nitrate Complexes

Meeting abstracts/Meeting abstracts (Electrochemical Society. CD-ROM) (2008)

Guo‐Hong Tao Yangen Huang Jerry A. Boatz Jean’ne M. Shreeve

Abstract not Available.

10.1149/ma2008-02/49/2966

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Spectral Theory of Chemical Bonding

ACS symposium series (2002)

P. W. Langhoff Jerry A. Boatz Robert J. Hinde Jeffrey A. Sheehy

New theoretical methods are reported for obtaining the binding energies of molecules and other chemical aggregates employing the spectral eigenstates and related properties of their atomic constituents. Wave function antisymmetry in the aggregate atomic spectral-product basis is enforced by unitary transformation performed subsequent to formation of the Hamiltonian matrix, greatly simplifying its construction. Spectral representatives of the individual atomic number-density operators, which can be determined once and for all and tabulated for future use, provide the computational invariants of the development. Calculations of the lowest-lying attractive and repulsive states of the two-electron pair bond (H2) as functions of atomic separation illustrate the nature of the formalism and its convergence to values in accord with results obtained employing conventional methods.

Antisymmetry

Hamiltonian (control theory)

Unitary transformation

10.1021/bk-2002-0828.ch010

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Citations (4)

Spectral-product representations of atomic and molecular Hamiltonians

Bulletin of the American Physical Society (2007)

P. W. Langhoff Robert J. Hinde J. D. Mills Jerry A. Boatz

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On the XeF⁺/H₂O System: Synthesis and Characterization of the Xenon(II) Oxide Fluoride Cation, FXeOXeFXeF⁺

Journal of the American Chemical Society (2009)

Michael Gerken Matthew Moran Hélène P. A. Mercier Bernard E. Pointner Gary J. Schrobilgen

The reported synthesis of the H2OF+ cation as a product of the oxidative fluorination of H2O by [XeF][PnF6] (Pn = As, Sb) in HF solution has been reinvestigated. The system exhibits complex equilibria, producing two new Xe(II) compounds, [Xe3OF3][PnF6] and [H3O][PnF6]·2XeF2, refuting the original claim for the synthesis of the H2OF+ cation. Both compounds have been isolated and characterized by vibrational spectroscopy and single-crystal X-ray diffraction. The X-ray crystal structures of the [Xe3OF3][PnF6] salts contain the Z-shaped FXeOXeFXeF+ cation, which represents the first example of an isolated Xe(II) oxide fluoride. The crystal structure of the [H3O][AsF6]·2XeF2 adduct contains XeF2 molecules that interact with the H3O+ cations. The vibrational assignments for the Xe3OF3+ cation have been made with the aid of quantum-chemical calculations and were confirmed by 18O-enrichment, and the assignments for [H3O][AsF6]·2XeF2 were confirmed by 2D- and 18O-enrichment. Quantum-chemical calculations have also been carried out for H3O+·nXeF2 (n = 1−4) and have been used to interpret the X-ray crystal structure and vibrational spectra of [H3O][AsF6]·2XeF2. The energy-minimized geometries and vibrational frequencies for HOF and H2OF+ have been calculated, further disproving the original report of the H2OF+ cation. Both FXeOH and FXeOH2+ have also been computed and are viable intermediates in the proposed equilibria between XeF+ and H2O that lead to the Xe3OF3+ cation.

10.1021/ja905060v

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Citations (30)

Reactions of Ions with Ionic Liquid Vapors by Selected-Ion Flow Tube Mass Spectrometry

The Journal of Physical Chemistry Letters (2011)

Steven D. Chambreau Jerry A. Boatz Ghanshyam L. Vaghjiani Jeffrey F. Friedman Nicole Eyet

Room-temperature ionic liquids exert vanishingly small vapor pressures under ambient conditions. Under reduced pressure, certain ionic liquids have demonstrated volatility, and they are thought to vaporize as intact cation-anion ion pairs. However, ion pair vapors are difficult to detect because their concentration is extremely low under these conditions. In this Letter, we report the products of reacting ions such as NO(+), NH4(+), NO3(-), and O2(-) with vaporized aprotic ionic liquids in their intact ion pair form. Ion pair fragmentation to the cation or anion as well as ion exchange and ion addition processes are observed by selected-ion flow tube mass spectrometry. Free energies of the reactions involving 1-ethyl-3-methylimidazolium bis-trifluoromethylsulfonylimide determined by ab initio quantum mechanical calculations indicate that ion exchange or ion addition are energetically more favorable than charge-transfer processes, whereas charge-transfer processes can be important in reactions involving 1-butyl-3-methylimidazolium dicyanamide.

Dicyanamide

Ionic potential

Monatomic ion

Fragmentation

10.1021/jz200212j

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Citations (9)

CCDC 819758: Experimental Crystal Structure Determination

The Cambridge Structural Database (2011)

Dale F. Shellhamer Kevyn J. Davenport Danielle M. Hassler K.R. Hickle Jacob J. Thorpe

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccwj0t6

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Synthesis and Characterization of Fluorodinitroamine, FN(NO₂)₂

Angewandte Chemie International Edition (2014)

Karl O. Christe William W. Wilson Guillaume Bélanger‐Chabot Ralf Haiges Jerry A. Boatz

Abstract NF 3 and N(NO 2 ) 3 are known compounds, whereas the mixed fluoronitroamines, FN(NO 2 ) 2 and F 2 NNO 2 , have been unknown thus far. One of these, FN(NO 2 ) 2 , has now been prepared and characterized by multinuclear NMR and Raman spectroscopy. FN(NO 2 ) 2 is the first known example of an inorganic fluoronitroamine. It is a thermally unstable, highly energetic material formed by the fluorination of the dinitramide anion using NF 4 + salts as the preferred fluorinating agent.

Characterization

10.1002/anie.201410507

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Citations (20)