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Ab initio Calculations and Qualitative Valence Bond Considerations for H2N-NO2 (Nitramide) and H2N-NO (Nitrosamine)

  • Janna Geith , Thomas M. Klapötke EMAIL logo , Richard D. Harcourt and Peter P. Wolynec
Published/Copyright: June 2, 2014
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 56 Issue 7

Abstract

The structures, energies and vibrational frequencies of H2N-NO2 and H2N-NO have been calculated at HF, MP2(FC), MP2(FULL) and CISD levels of theory using a polarized triple-zeta 6-311+G(d,p) basis augmented with a diffuse function. In addition, the structures and energies were also computed at the QCISD(T)/6-311+G(d,p) level of theory. The structure and bonding in H2N-NO2 and H2N-NO is discussed on the basis of a Natural Bond Orbital Analysis (NBO analysis) and in addition based on qualitative valence bond (VB) considerations.

Keywords : Nitramide; Nitrosamine; Valence Bond Structures
Received: 2001-3-14
Published Online: 2014-6-2
Published in Print: 2001-7-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

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  4. Transition Metal Complexes with Sulphur Ligands, Part 151 [1]. Ligand Enforced Configurations and Low-Spin States of [FeNS4] Cores in [FeII(L)('pyS4')] Complexes with σ and σ-π Ligands (L = N2H4, pyridine, PMe3, PnPr3; 'pyS4'2- = 2,6-bis(2-mercaptophenylthiomethyl)pyridine (2-))
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https://doi.org/10.1515/znb-2001-0702
Keywords for this article
Nitramide; Nitrosamine; Valence Bond Structures

Articles in the same Issue

  1. Radikal-markierte Metallocene (M = Fe, Co). Metallocenylen verbrückte Bis(3-imidazolin-l-oxyle) / Radical Labeled M etallocenes (M = Fe, Co). M etallocenylene B ridged B is(3-im idazolin-l-oxyls)
  2. Ab initio Calculations and Qualitative Valence Bond Considerations for H2N-NO2 (Nitramide) and H2N-NO (Nitrosamine)
  3. Synthese und Struktur des Kalium-tetrakis(triisopropylsilylphosphanyl)indats / Synthesis and Structure o f Potassium Tetrakis(triisopropylsilylphosphanyl)indate
  4. Transition Metal Complexes with Sulphur Ligands, Part 151 [1]. Ligand Enforced Configurations and Low-Spin States of [FeNS4] Cores in [FeII(L)('pyS4')] Complexes with σ and σ-π Ligands (L = N2H4, pyridine, PMe3, PnPr3; 'pyS4'2- = 2,6-bis(2-mercaptophenylthiomethyl)pyridine (2-))
  5. The Stannides RERhSn (RE = Ho - Yb) and ScTSn (T = Pd, Pt) - Structure Refinements and 119Sn Mössbauer Spectroscopy
  6. Synthesis, Structure, and Magnetic Properties of EuAgCd and YbAgCd
  7. Ba16Nb5N19 - A Nitridoniobate(V) Containing Isolated [NbN4]7- and [Nb2N7]11- Units
  8. Solvothermal Syntheses, Crystal Structures and Properties of Thiomolybdates with Complex Transition Metal Cations
  9. Kristall- und elektronische Struktur von LaAlSi2 / Crystal and Electronic Structure of LaAlSi2
  10. Collidinium- und Imidazolium-Salze Fluor-haltiger Anionen. Die Kristallstruktur von [CollH]2 [AsF6][As2 F11] (Coll = 2,4,6-Trimethylpyridin) / Collidinium and Imidazolium Salts of Fluorine-Containing Anions. The Crystal Structure of [CollH]2[AsF6][As2F11] (Coll = 2,4,6-Trimethylpyridine)
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  12. Supersilyltrielane R nEHal3-n (E = Triel, R = SitBu3): Synthesen, Charakterisierung, Reaktionen, Strukturen [1] / Supersilyltrielanes R nEHal3-n (E = Triel, R = SitBu3): Syntheses, Characterization, Reactions, Structures [1]
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  15. Synthesis and Structure of Di- and Triferriostibonium Salts of the Type [Fp2SbPh2]2FeX4 and [Fp3SbR]2FeX4 (Fp = CpFe(CO)2, R = Ph, Cl; X = Cl, Br, I)
  16. Polysulfonylamine Polysulfonylamine, CXXXVIII [1], 1.1-Di(organosu!fonyl)-3,3-diorganylharnstoffe: Synthese von acht Vertretern und Kristallstruktur des Prototyps (MeSO2)2N-C(O)-NMe2 / Polysulfonylamines, CXXXVIII [1]. 1.1-Di(organosulfonyl)-3,3-diorganylureas: Synthesis of Eight Representatives and Crystal Structure of the Prototype (MeSO2)2N-C(O)-NMe2
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