Detail of "21918-40-1"

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A theoretical investigation of electronic ground state of parent sulfur diimide

All Rights Reserved. A theoretical investigation of electronic ground state of parent sulfur diimide.In this study， 21918-40-1 and 25278-09-5 are also used. [Erratum to document cited in CA]. Shahbazian, Shant; Zahedi, Mansour; Ng, Seik Weng (Department of Chemistry, Faculty of Sciences, Shahid Beheshti University, Evin, Tehran 19839, Iran). Journal of Molecular Spectroscopy, 239(2), 272 (English) 2006 Elsevier. CODEN: JMOSA3. ISSN: 0022-2852. DOCUMENT TYPE: Journal CA Section: 73 (Optical, Electron, and Mass Spectroscopy and Other Related Properties) Section cross-reference(s): 65 According to the obsd. convergence pattern of the Moller-Plesset perturbation method (MP-n) and based on the classification scheme developed by Cremer et al., (1996), PSD as a special case and the sulfur diimide family as whole were classified as members of class "B". The authors' judgment for this classification was based on the convergence pattern of MP-n perturbation series regarding "electronic energy differences" of the EZ and ZZ conformers rather than their "abs. electronic energies.". Therefore, it seems that the previous classification must be modified due to smooth convergence of abs. electronic energies of Moller-Plesset perturbation series (MP-n,n=2,3,4) of all conformers (EZ,ZZ, and EE) of PSD (see Table 6) and so PSD must be viewed as a member of class "A". The difference between convergence patterns of "abs. electronic energies" and "electronic energy differences" of different species on the same potential energy surface and its consequences need a more through anal. .

From substituted cyclotriphosphazenes to double-stranded phosphazene chains - a quantumchemical study

From substituted cyclotriphosphazenes to double-stranded phosphazene chains - a quantumchemical study. Schulz, Axel; Thormaehlen, Marc; Mueller, Hans-Christian (Dep. Chem., Ludwig-Maximilians-Univ. Muenchen, Munich 81377, Germany). Internet Electronic Journal of Molecular Design, 2(10), 653-677 (English) 2003 BioChem Press. URL: http://www.biochempress.com/av02_0653.html. CODEN: IEJMAT. ISSN: 1538-6414. DOCUMENT TYPE: Journal; (online computer file) CA Section: 65 (General Physical Chemistry) Hybrid d. functional theory methods have been used to examine the reactivity of hexafluoro- and hexachlorocyclotriphosphazene with respect to single, multiple and complete substitution with water, ammonia, phosphoric and sulfuric acid. Geometries of both educts and all substitution products have been optimized and their thermodn. properties are discussed.There are some commonly used reagents with their cas registry numbers 21918-40-1 and 940-71-6 in this article. Based on these results the thermodynamically most favorable reaction pathways have been detd. Starting from a basic unit which consists of two phosphazene rings that are geminally linked by two hydrazine bridges, several possibilities to form double-stranded chains or helixes contg. cyclotriphosphazenes were examd. by PM3 calcns. .