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Tetraamidosulfurane and its Decomposition Products — an ab initio MO Study
Author(s) -
Steudel Ralf,
Steudel Yana,
Lentz Dieter
Publication year - 2002
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/1099-0682(200210)2002:10<2557::aid-ejic2557>3.0.co;2-j
Subject(s) - chemistry , ab initio , sulfur , decomposition , enthalpy , computational chemistry , hydrazine (antidepressant) , ab initio quantum chemistry methods , standard enthalpy of formation , standard enthalpy change of formation , ammonia , thermodynamics , organic chemistry , molecule , physics , chromatography
Ab initio MO calculations at the G3(MP2) level of theory show that sulfur tetraamide S(NH 2 ) 4 is a local minimum energy structure but thermodynamically unstable with respect to both sulfur diamide S(NH 2 ) 2 plus hydrazine and sulfurimidediamide S(NH)(NH 2 ) 2 plus ammonia. The activation enthalpy of the latter reaction is 63 kJ·mol −1 at 298 K. (© Wiley‐VCH Verlag GmbH, 69451 Weinheim, Germany, 2002)