Pure and Applied Chemistry

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• Grimme Stefan: Zu “First-Principles”-Berechnungen von Elektronenstoß-induzierten Massenspektren von Molekülen. Angew. Chem. 2013, 125, 6426. <http://dx.doi.org/10.1002/ange.201300158>
• Grimme Stefan: Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules. Angew. Chem. Int. Ed. 2013, 52, 6306. <http://dx.doi.org/10.1002/anie.201300158>
• Kuhn Maria C.A., Lapis Alexandre A.M., Machado Giovanna, Roisnel Thierry, Carpentier Jean-François, Neto Brenno A.D., Casagrande Osvaldo L.: Nickel-containing di-charged imidazolium ligand with high crystalline organization. Interception and characterization of a transient carbene/cation species. Inorganica Chimica Acta 2011, 370, 505. <http://dx.doi.org/10.1016/j.ica.2011.02.060>
• Bouchoux Guy, Berruyer Florence, Hiberty Philippe C., Wu Wei: Classical and Distonic Radical Cations: A Valence Bond Approach. Chem Eur J 2007, 13, 2912. <http://dx.doi.org/10.1002/chem.200600985>
• Downard Kevin M., de Laeter John R.: A history of mass spectrometry in Australia. J Mass Spectrom 2005, 40, 1123. <http://dx.doi.org/10.1002/jms.911>
• Fernandes Ana M, Correia A.J.Ferrer, Fokkens Roel H, Nibbering Nico M.M: Evidence for the formation of acyclic ions from the radical cations and cyclic ions from the protonated molecules of α,ω-diamines upon loss of ammonia. Int J Mass Spectrosc 2002, 217, 55. <http://dx.doi.org/10.1016/S1387-3806(02)00535-3>
• Moraes Luis Alberto B., Eberlin Marcos N.: Ketalization of gaseous acylium ions. j am soc mass spectrom 2001, 12, 150. <http://dx.doi.org/10.1016/S1044-0305(00)00211-7>
• Moraes Luiz Alberto B., Eberlin Marcos N.: Acyclic distonic acylium ions: Dual free radical and acylium ion reactivity in a single molecule. j am soc mass spectrom 2000, 11, 697. <http://dx.doi.org/10.1016/S1044-0305(00)00141-0>
• Yates Brian F.: Structural and electronic characterisation of the organometallic distonic ion (C6H6)Fe+(p-C6H4)·. Int J Mass Spectrosc 2000, 201, 297. <http://dx.doi.org/10.1016/S1387-3806(00)00227-X>
• Schalley Christoph A., Fiedler Andreas, Hornung Georg, Wesendrup Ralf, Schröder Detlef, Schwarz Helmut: Dimethyl Peroxide Radical Cation: A New Theoretical and Experimental Approach to the C2H6O•+2 Potential Energy Surface. Chem Eur J 1997, 3, 626. <http://dx.doi.org/10.1002/chem.19970030420>
• Lahem Driss, Flammang Robert, Nguyen Minh Tho: Observation of thiohydroxy-hydroxy-carbene [HSCOH] when searching for thionformic acid [HC(S) OH] in the gas phase. chem phys letts 1997, 270, 93. <http://dx.doi.org/10.1016/S0009-2614(97)00359-X>
• Van Amsterdam Margot W., Ingemann Steen, Nibbering Nico M. M.: Ion-neutral complex formation and hydrogen-shifts in the alkene loss from ionized alkyl phenyl thioethers in the gas phase. J Mass Spectrom 1995, 30, 43. <http://dx.doi.org/10.1002/jms.1190300109>
• Gatlin Christine L., Tureček Frantiček, Vaisar Tomáš: Gas-phase complexes of amino acids with Cu(II) and diimine ligands. Part II. Amino acids with O, N and S functional groups in the side-chain. J Mass Spectrom 1995, 30, 1617. <http://dx.doi.org/10.1002/jms.1190301115>
• Troude V., Leblanc D., Mourgues P., Audier H. E.: Regiospecific addition of CH2O at the radical site of the˙CH2CH2OHCH3+ distonic ion. J Mass Spectrom 1995, 30, 1747. <http://dx.doi.org/10.1002/jms.1190301216>
• Bortolini O., Fogagnolo M.: Mass spectrometry of sulfur-containing compounds in organic and bioorganic fields. Mass Spectrom Rev 1995, 14, 117. <http://dx.doi.org/10.1002/mas.1280140205>
• Born Monique, Ingemann Steen, Nibbering Nico M. M.: Formation and characterization of the sulfur-containing distonic radical anion, % MathType!MTEF!2!1!+-% feaagaart1ev2aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn% hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr% 4rNCHbGeaGqiVu0Je9sqqrpepC0xbbL8F4rqqrFfpeea0xe9Lq-Jc9% vqaqpepm0xbba9pwe9Q8fs0-yqaqpepae9pg0FirpepeKkFr0xfr-x% fr-xb9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaacbaGaa83qai% aa-HeadaWgaaWcbaGaa8NmaaqabaGccqGHsislcaWFtbGaeyOeI0Ia% b83qayaaraGaa8hsaiabgkHiTiaa-neacaWFobaaaa!3F3F! $$CH_2 - S - \bar CH - CN$$ , in the gas phase, in the gas phase. j am soc mass spectrom 1995, 6, 71. <http://dx.doi.org/10.1016/1044-0305(94)00089-I>
• Goldberg Norman, Fiedler Andreas, Schwarz Helmut: Gas-Phase Generation and Characterization of Nitrileimine, HCNNH: A new, stable isomer of diazomethane. HCA 1994, 77, 2354. <http://dx.doi.org/10.1002/hlca.19940770822>
• Kenttämaa Hilkka I.: Long-lived distonic radical cations. Org Mass Spectrom 1994, 29, 1. <http://dx.doi.org/10.1002/oms.1210290102>
• Karpfen A., Yanovitskii O., Contador J.C., Aguilar M.A., S��nchez M.L., del Valle F.J.Olivares, Pereira Alberto, Coiti��o Elena L., Ventura Oscar N.: Cooperativity in hydrogen bonded clusters: an improved ab initio SCF study on the structure and energetics of neutral, protonated and deprotonated chains and of neutral, cyclic hydrogen fluoride oligomers. Journal of Molecular Structure: THEOCHEM 1994, 314, 211. <http://dx.doi.org/10.1016/0166-1280(94)03799-Q>
• Goldberg Norman, Iraqi Muhammad, Schwarz Helmut: Gas-Phase Generation and Characterization of Hydrogen CyanideN-Methylide. Chem Ber 1993, 126, 2353. <http://dx.doi.org/10.1002/cber.19931261025>
• van Amsterdam Margot W., Zappey Herman W., Ingemann Steen, Nibbering Nico M. M.: Methylene radical cation transfer from ionized oxirane to CH3SCH3 and C6H5SCH3 in the gas phase: Formation of sulphur distonic ions and/or insertion in a carbon-sulphur bond. Org Mass Spectrom 1993, 28, 30. <http://dx.doi.org/10.1002/oms.1210280108>
• Vollmer D. L., Gross M. L.: Reactions of propene and cyclopropane radical cations with neutral ethylene. Org Mass Spectrom 1993, 28, 185. <http://dx.doi.org/10.1002/oms.1210280309>
• Moritz F., Grotemeyer J.: Spectroscopy and fragmentation of alkylamines investigated by photoionization,. Org Mass Spectrom 1993, 28, 207. <http://dx.doi.org/10.1002/oms.1210280312>
• Rentzea Marina, Rimmler Gösta, Neugebauer Franz A.: 7H-benz [kl]acridin-7-ylium closed-shell ion produced from 1,8-bis(phenylamino)naphthalenes under electron impact: Tandem mass spectrometric structure elucidation. Org Mass Spectrom 1993, 28, 494. <http://dx.doi.org/10.1002/oms.1210280505>
• van Amsterdam Margot W., Staneke Paul O., Ingemann Steen, Nibbering Nico M. M.: Gas-phase reactions of the sulphur distonic ion with alkenes. Org Mass Spectrom 1993, 28, 919. <http://dx.doi.org/10.1002/oms.1210280816>
• Mourgues Philippe, Audier Henri Edouard, Leblanc Danielle, Hammerum Steen: Bimolecular reactions of distonic ions: Proton transfer and hydrogen atom abstraction with˙CH2OH2+. Org Mass Spectrom 1993, 28, 1098. <http://dx.doi.org/10.1002/oms.1210281019>
• Lucas David J., Curtiss Larry A., Pople John A.: Theoretical study of the silicon–oxygen hydrides SiOHn (n=0–4) and SiOH+n (n=0–5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities. J Chem Phys 1993, 99, 6697. <http://dx.doi.org/10.1063/1.465837>
• Záhorszky U. I.: Unimolecular reactions of bifunctional aliphatic oxonium ions (oxy carbenium ions). Mass Spectrom Rev 1992, 11, 343. <http://dx.doi.org/10.1002/mas.1280110502>
• Thölmann Detlef, Flottmann Dirk, Grützmacher Hans-Friedrich: Gas-Phase Substitution of Dichloro- and Dibromoethene by Ammonia and Amines via Radical Cations. A Kinetic Study by FT-ICR Spectrometry. Chem Ber 1991, 124, 2349. <http://dx.doi.org/10.1002/cber.19911241031>
• Chemistry by computer: A theoretical approach to gas-phase ion chemistry. The 1990 Allan Maccoll Lecture. Org Mass Spectrom 1991, 26, 359. <http://dx.doi.org/10.1002/oms.1210260504>
• Gäumann Tina, Zhu Zhiqing, Kida Marcia C., Riveros José M.: Kinetic and spectroscopic characterization of the isomers of the allyl bromide molecular ion. j am soc mass spectrom 1991, 2, 372. <http://dx.doi.org/10.1016/1044-0305(91)85003-O>
• Rusli Ridwan D., Schwarz Helmut: Mechanism of CH2+ Transfer from Distonic Ions X - CH2+ (X = CH2O, CH2CH2) to π- and n-Electron Bases in the Gas Phase. A Fourier Transform Ion Cyclotron Resonance (FTICR) Study Supplemented by ab initio MO Calculations. Chem Ber 1990, 123, 535. <http://dx.doi.org/10.1002/cber.19901230320>
• F??rcaşiu Dan, Miller Glen, Hsu Chang S.: Single and double hydrogen migration in the fragmentation of 3-methyl-2-butyl trifluoroacetate. Org Mass Spectrom 1990, 25, 409. <http://dx.doi.org/10.1002/oms.1210250804>
• Cardoso Ana M., Ferrer-Correia Antonio J., Fokkens Roel H., Nibbering Nico M. M.: The role of distonic ions in the formation of CH3NH3+ and (CH3)2NH2+ from the molecular ions of octopamine and synephrine. j am soc mass spectrom 1990, 1, 104. <http://dx.doi.org/10.1016/1044-0305(90)80012-C>
• Rentzea Marina, Saupe Thomas, Brox Wolfgang, Staab Heinz A.: Proximity effects in the mass spectra of crowded bis(dimethylamino)arenes: Part II—Rearrangements of the molecular radical cations of ‘proton sponges’ by reciprocal methyl/hydrogen transfer. Org Mass Spectrom 1989, 24, 367. <http://dx.doi.org/10.1002/oms.1210240602>
• Wong Ming Wah, Nobes Ross H., Bouma Willem J., Radom Leo: Isoelectronic analogs of molecular nitrogen: Tightly bound multiply charged species. J Chem Phys 1989, 91, 2971. <http://dx.doi.org/10.1063/1.456967>
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• Hop Cornelis E. C. A., Bordas-Nagy Joszef, Holmes John L., Terlouw Johan K.: The elusive methene ylides CH2CIH, CH2FH and CH2OH2. Org Mass Spectrom 1988, 23, 155. <http://dx.doi.org/10.1002/oms.1210230302>
• Wesdemiotis C., Feng R., Baldwin M. A., McLafferty F. W.: Further evidence for the stability of methylenechloronium ylide, H2CCIH. A neutralization-reionization ion-dissociation experiment. Org Mass Spectrom 1988, 23, 166. <http://dx.doi.org/10.1002/oms.1210230303>
• McAdoo David J.: Rearrangements of ionized carbonyl compounds. Org Mass Spectrom 1988, 23, 350. <http://dx.doi.org/10.1002/oms.1210230511>
• Griffiths W. J., Harris F. M.: Experimental determination of the double ionization energy of methanol. Org Mass Spectrom 1988, 23, 553. <http://dx.doi.org/10.1002/oms.1210230710>
• McAdoo David J., Hudson Charles E., Traeger John C.: The distonic ions HO+CHCH2C˙H2 and CH3C(O+H)CH2C˙H2. Org Mass Spectrom 1988, 23, 760. <http://dx.doi.org/10.1002/oms.1210231105>
• Rentzea Marina, Höne Matthias, Staab Heinz A.: Proximity effects in the mass spectra of bis(dimethylamino)arenes, III, intramolecular cyclization of 2,2′-bis(dimethylamino)biphenylsunder electron impact. Tetrahetron Lett 1988, 29, 5633. <http://dx.doi.org/10.1016/S0040-4039(00)80831-X>
• Terlouw Johan K., Schwarz Helmut: Erzeugung und Charakterisierung von Molekülen durch Neutralisations-Reionisations-Massenspektrometrie (NRMS). Angew Chem 1987, 99, 829. <http://dx.doi.org/10.1002/ange.19870990904>
• Yates Brian F., Radom Leo: Structures and relative energies of gas-phase [C2H7N]+˙ radical cations. Org Mass Spectrom 1987, 22, 430. <http://dx.doi.org/10.1002/oms.1210220709>
• Blanchette Marcia C., Holmes John L., Lossing F. P.: The ethyl halides: Stable neutral and radical cation isomers [C2, H2, X] where X = F, Cl, Br, I. Org Mass Spectrom 1987, 22, 701. <http://dx.doi.org/10.1002/oms.1210221103>
• Van Der Hart J.A., Mulder J.J.C., Cornelisse J., Murthy V.R., Kumar R.Jeevan, Bouchoux G.: The meta photocycloaddition of benzene to ethylene semi-empirical calculations. Journal of Molecular Structure: THEOCHEM 1987, 151, 1. <http://dx.doi.org/10.1016/0166-1280(87)85048-0>
• Shao Jian-Dong, Baer Tomas, Morrow J. C., Fraser-Monteiro Maria L.: The dissociation dynamics of energy selected ion–dipole complexes. I. The cyclopropane ion–water complex [c-C3H+6–OH2]. J Chem Phys 1987, 87, 5242. <http://dx.doi.org/10.1063/1.453693>
• Baker Jon: An algorithm for the location of transition states. J Comput Chem 1986, 7, 385. <http://dx.doi.org/10.1002/jcc.540070402>
• Terlouw Johan K., Weiske Thomas, Schwarz Helmut, Holmes John L.: Study of ion structures produced by the reaction of 2-propyl cations with water and methanol; covalently bound v. Hydrogen-bridged adducts. Org Mass Spectrom 1986, 21, 665. <http://dx.doi.org/10.1002/oms.1210211011>
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