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  • 3H-Diphosphirenes  (1)
  • Azidopentazole  (1)
  • Neutralization-reionization mass spectrometry  (1)
  • 1
    Electronic Resource
    Electronic Resource
    A Search for Thionitrosyl Chloride (Cl-N=S) in the Gas Phase (1996)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 129 (1996), S. 1379-1381 
    Details
    ISSN: 0009-2940
    Keywords: Thionitrosyl chloride ; Thiazyl chloride ; Neutralization-reionization mass spectrometry ; Calculations, ab initio ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio MO calculations at the QCISD(T)/6-311++G(3df,2p) + ZPE level show that the thionitrosyl chloride ion, ClNS+•, is 36 kJ/mol more stable than the thiazyl chloride ion, NSCl+•, whereas neutral NSCl is 77 kJ/mol more stable than ClNS [IEa (ClNS) = 9.2 ± 0.3 eV, IEa (NSCl) = 10.5 ± 0.3 eV]. Mild flash-vacuum pyrolysis of the thiazyl chloride trimer (NSCl)3 followed by electron impact ionization resulted in the formation of [N,S,Cl]+• ions (m/z 81). The fragments observed in the CA spectrum of these ions indicate the formation of both NSCl+• and ClNS+• ions. A very weak recovery signal is observed in a neutralizationreionization experiment. This signal is tentatively assigned to the neutral thionitrosyl chloride.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19961291111
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  • 2
    Electronic Resource
    Electronic Resource
    Effect of Fluorine and Chlorine Substituents on Stabilities of Diphosphaallene, Diphosphirene, and Phosphanylphosphaalkyne Isomers (XX′ CP2 Species with X, X′ = H, F, and Cl) (1994)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 127 (1994), S. 969-978 
    Details
    ISSN: 0009-2940
    Keywords: Diphosphaallenes ; 1H-Diphosphirenes ; 3H-Diphosphirenes ; Phosphanylphosphaalkynes ; Calculations ; ab initio MO ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio MO calculations at the QCISD(T)/6-31G* */MP2/6-31G* * + ZPE level on the XX′CP2 isomers (X = H1 F and Cl) show that the energies of the isomeric species are often reordered following halogen substitution. The phosphorushalogen moiety behaves as the main stabilizing factor on the rest of the molecular structure. This is particularly true when X = F is involved. In the dihalogenated series phosphanyl-phosphaalkyne (4) becomes the most stable species followed by diphosphaallene (3) and 1 H-diphosphirene (6). The effect on the geometry following halogenation is larger if substitution takes place at carbon than at phosphorus. The behaviour of the P species is found to be quite different from, if not opposite to, that of their nitrogen analogues. Finally, the infrared spectra of the most stable isomers are also predicted.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19941270602
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  • 3
    Electronic Resource
    Electronic Resource
    Azidopentazole is Probably the Lowest-Energy N8 Species - A Theoretical Study (1996)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 129 (1996), S. 1157-1159 
    Details
    ISSN: 0009-2940
    Keywords: N8 Isomers ; Azidopentazole ; Calculations, ab initio ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio molecular orbital calculations at the quadratic configuration interaction [QCISD(T)/6-31G(d)] and coupled-cluster theory [CCSD(T)/DZP] levels based on MP2/6-31G(d) optimized geometries show that azidopentazole is likely to be the global minimum of the N8 isomers lying 13 and 18 kcal/mol below the acyclic diazidyldiimide and the cyclic pentalene analogue, respectively. Azidopentazole is characterized by a significant energy barrier to ring closure and is expected to be stable with respect to cycloreversion and thus constitutes the most realistic N8 target for a synthetic preparation.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19961291003
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