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2. Ein Überblick über das Periodensystem

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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3. Thermodynamik anorganischer Stoffe

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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4. Die metallische Bindung

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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5. Die kovalente Bindung

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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6. Das chemische Gleichgewicht

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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7. Die Ionenbindung

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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8. Reine Stoffe und Zweistoffsysteme

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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9. Anhang C: Datensammlung

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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10. Aufbau der Atome

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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11. Anhang B: Mathematische Grundlagen

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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12. Anhang A: Einige Grundbegriffe der Physik

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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13. Lanthanoide, Actinoide und verwandte Elemente

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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15. Die Elemente der Gruppe 17: Die Halogene

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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16. Die Nebengruppenelemente

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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17. Die Elemente der Gruppe 18: Die Edelgase

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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18. Die Elemente der Gruppe 15 (Pentele)

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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19. Die Elemente der Gruppe 16: Die Chalkogene

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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23. Die Elemente der Gruppe 1: Die Alkalimetalle

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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24. Wasserstoff

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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25. Geschwindigkeit chemischer Reaktionen

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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26. Oxidation und Reduktion

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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27. Komplexreaktionen

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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28. Säuren und Basen

Author

Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, Rayner-Canham, Geoff, Binnewies, Michael, Finze, Maik, Jäckel, Manfred, Schmidt, Peer, Willner, Helge, and Rayner-Canham, Geoff

Published
2016
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32. Allgemeine und Anorganische Chemie

Author

Binnewies, Michael, primary, Finze, Maik, additional, Jäckel, Manfred, additional, Schmidt, Peer, additional, Willner, Helge, additional, and Rayner-Canham, Geoff, additional

Published
2016
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33. Ar-Matrix Studies of the Photochemical Reaction between CS 2 and ClF: Prereactive Complexes and Bond Isomerism of the Photoproducts.

Author

Custodio Castro, Michelle T., Della Védova, Carlos O., Willner, Helge, and Romano, Rosana M.

Subjects
ARGON, CHEMICAL reactions, CHLORINE trifluoride, CARBON disulfide, COMPLEX compounds, ISOMERISM
Abstract

In this work, prereactive complexes, reaction products, and conformational preferences derived from the photochemical reaction between CS2 and ClF were analyzed following the codeposition of the reactants trapped in argon matrices at cryogenic temperatures. After codeposition of CS2 and ClF diluted in Ar, the formation of van der Waals complexes is observed. When the mixture is subsequently irradiated by means of broad-band UV-visible light (225 ≤ λ ≤ 800 nm), fluorothiocarbonylsulfenyl chloride (FC(S)SCl) and chlorothiocarbonylsulfenyl fluoride (ClC(S)SF) are produced. These species exist as two stable planar anti- and syn-conformers (anti- and syn- of the C=S double bond with respect to the S–Cl or S–F single bond, respectively). For both novel molecules, anti-FC(S)SCl and anti-ClC(S)SF are the lowest-energy computed rotamers. As expected due to the photochemical activity of these species, additional reaction products due to alternative or subsequent photochannels are formed during this process. [ABSTRACT FROM AUTHOR]

Published
2022
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35. Preparation of FC(S)SF, FC(S)SeF and FC(Se)SeF through matrix photochemical reactions of F2 with CS2, SCSe, and CSe2.

Author

Bava, Yanina B., Cozzarín, Melina V., Della Védova, Carlos O., Willner, Helge, and Romano, Rosana M.

Abstract

The reactions of F2 with CS2, SCSe, and CSe2, respectively, were analyzed under matrix conditions by co-deposition of the halogen with the triatomic molecules trapped in argon matrices at cryogenic temperatures. In all cases, after co-deposition, the formation of the respective van der Waals complexes is observed. When each mixture is subsequently irradiated by means of broad-band UV-visible light (200 ≤ λ ≤ 800 nm), FC(S)SF, fluorothiocarbonylsulfenyl fluoride, FC(S)SeF, fluorothiocarbonylselenyl fluoride and FC(Se)SeF, fluoroselenocarbonylselenyl fluoride are produced, respectively. All these species exist as two stable planar syn- and anti-conformers (syn- and anti- of the C＝Z double bond, Y = S, Se, with respect to the S–F or Se–F single bond, respectively). For FC(S)SF, syn- is the rotamer with the lowest energy, while for both FC(S)SeF and FC(Se)SeF the anti-form is the lowest energy conformer. In all cases, other products due to alternative or subsequent photochannels are observed during the photochemical processes carried out in argon matrices at cryogenic temperatures. [ABSTRACT FROM AUTHOR]

Published
2021
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38. Vibrational spectra, conformational properties and argon matrix photochemistry of diacetyl diselenide, CH 3 C(O)Se 2 C(O)CH 3

Author

Gómez Castaño, Jovanny Arles, Romano, Rosana Mariel, Salamanca, Ana R., Amésquita, Germán, Beckers, Helmut, Willner, Helge, and Della Védova, Carlos Omar

Subjects
DISELENIDE, Otras Ciencias Químicas, NBO, MATRIX PHOTOCHEMISTRY, Ciencias Químicas, HYPERCONJUGATION, PHOTODECOMPOSITION, CIENCIAS NATURALES Y EXACTAS
Abstract

By oxidation of selenoacetic acid, CH3C(O)SeH, we have prepared the hitherto unknown diacetyl diselenide, [CH3C(O)Se]2. Its vibrational properties were studied experimentally, both in neat liquid (Fourier transform infrared spectroscopy and Raman) with the molecule isolated in argon matrix at low temperatures and theoretically using MP2 and B3LYP methods in combination with 6-31+G(d), 6-311++G(3df,3dp) or aug-cc-pvDZ basis sets. Analysis of Ar matrix spectra reveals a conformational equilibrium in gas phase at room temperature, which was interpreted by considering only two of the three stable rotamers predicted by our three-dimensional potential energy surface scans. Energetic properties of three minima found theoretically were further studied in terms of donor?acceptor interactions by using natural bond orbital calculations at the same levels of theory. From this, it was possible to rationalize the conformational stability order and molecular structures by means of vicinal hyperconjugative delocalizations involving lone pairs on selenium or oxygen atoms and C=O, C?C or Se?C antibonding orbitals. The photochemistry of the compound in the argon matrix in the range between 200 and 800 nm was also investigated, revealing only one photochemical path to produce ketene, H2C=C=O, methylselane, CH3SeH, and carbonyl selenide, OCSe. Copyright © 2016 John Wiley & Sons, Ltd. Fil: Gómez Castaño, Jovanny Arles. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Pedagógica y Tecnológica de Colombia; Colombia Fil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina Fil: Salamanca, Ana R.. Universidad Pedagógica y Tecnológica de Colombia; Colombia Fil: Amésquita, Germán. Universidad Pedagógica y Tecnológica de Colombia; Colombia Fil: Beckers, Helmut. Bergische Universität Wuppertal; Alemania Fil: Willner, Helge. Bergische Universität Wuppertal; Alemania Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina

Published
2016
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40. Solid- and gas-phase structures and spectroscopic and chemical properties of tris(pentafluorosulfanyl)amine, N(SF5)3, and bis(pentafluorosufanyl)aminyl radical, N(SF5)2

Author

Nielsen, Jon B., primary, Zylka, Petra, additional, Kronberg, Marc, additional, Zeng, Xiaoqing, additional, Robinson, Kerry D., additional, Bott, Simon G., additional, Zhang, Hongming, additional, Atwood, Jerry L., additional, Oberhammer, Heinz, additional, Willner, Helge, additional, and Thrasher, Joseph S., additional

Published
2017
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43. Disulfuryl Dichloride ClSO2OSO2Cl: A Conformation and Polymorphism Chameleon.

Author

Moreno Betancourt, Angélica, Schwabedissen, Jan, Romano, Rosana M., Della Védova, Carlos O., Beckers, Helmut, Willner, Helge, Stammler, Hans‐Georg, and Mitzel, Norbert W.

Subjects
CONFORMERS (Chemistry), CRYSTALLIZATION, ELECTRON diffraction, INFRARED spectroscopy, CATIONS
Abstract

Abstract: Disulfuryl dichloride ClSO2OSO2Cl was characterized by vibrational spectroscopy in the gaseous and liquid phase as well as in the Ar‐matrix. By varying the temperature, certain bands could be assigned to several conformers. Gas‐phase electron diffraction revealed a dominance of the anti‐conformer at ambient temperature. The same conformation was found in the solid state. Via the in situ technique for crystallization, not less than four different modifications were identified. Among these different modifications, the structural parameters of the molecules remain relatively constant, but the aggregation pattern changes. Although the molecules aggregate by chlorine⋅⋅⋅oxygen contacts in each modification, the geometrical parameters of these interaction show significant differences and were evaluated and are in part inconsistent with the halogen bonding concept. [ABSTRACT FROM AUTHOR]

Published
2018
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44. Conformational Behavior of CH3OC(O)SX (X = CN and SCN) Pseudohalide Congeners. A Combined Experimental and Theoretical Study

Author

Torrico-Vallejos, Sonia, Erben, Mauricio F., Ge, Mao-Fa, Willner, Helge, and Della Védova, Carlos O.

Abstract

Pure methoxycarbonylsulfenyl cyanide, CH3OC(O)SCN (I), and methoxycarbonylsulfenyl thiocyanate, CH3OC(O)SSCN (II), were prepared by reacting liquid CH3OC(O)SCl with either AgCN or AgSCN, respectively. Compounds I and II were characterized by 1H NMR, CG−MS, and vibrational (FTIR and FT-Raman) techniques. The conformational properties have been studied by using vibrational spectroscopy [infrared (gaseous, liquid, and Ar matrix isolated), Raman (liquid) spectroscopy] together with quantum chemical calculations at the B3LYP and MP2 methods with the extended 6-311++G** and aug-cc-pVTZ basis sets. Compound I exhibits a conformational equilibrium at room temperature having the most stable form Cssymmetry with a synperiplanar (syn) orientation of the carbonyl double bond (CO) with respect to both the CH3O− and −SCN groups (syn−syn). Several bands assigned to a second conformer have been observed in the IR matrix spectra. This rotamer presents an antiperiplanar orientation of the thiocyanate group (syn−anti). Evaluating the equilibrium compositions at different temperatures by quenching the gas phase mixtures as Ar matrices allowed us to determine the conformational enthalpy difference ΔH0= H0(syn−anti)− H0(syn−syn)= 0.80(18) kcal mol−1. A similar conformational behavior has been determined for compound II. Thermodynamic properties were also computed at the high-level G2MP2 and G3 model chemistry methods. The importance of mesomeric (resonance) and anomeric (hyperconjugation) electronic interaction in the conformational behavior is evaluated by using the NBO approach for both species.

Published
2024
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45. Geometry and Microwave Rotational Spectrum of the FC16O18O•Radical

Author

Koucký, Jan, Kania, Patrik, Uhlíková, Tereza, Kolesniková, Lucie, Beckers, Helmut, Willner, Helge, and Urban, Štěpán

Abstract

The rotational spectrum of an asymmetrically substituted isotopologue of the fluoroformyloxyl radical FC16O18O•with resolved fine and hyperfine structures were measured and analyzed for the very first time. The molecular parameters of this radical obtained from the spectral analysis were processed along with the symmetrical isotopologues FC16O2•and FC18O2•and accurate substitution geometry was attained. In addition to those, coupled cluster quantum chemistry calculations were used to scale the experimental parameters, and in this manner, trustworthy values of the equilibrium and ground state geometries were derived.

Published
2024
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