Semiempirical SCF MO study of ring inversion in 1,1,4,4,7,7-tetramethylcyclononane and trimeric acetone peroxide

Yavari, Issa; Hosseini‐Tabatabaei, Mohammad R.; Nasiri, Farough

doi:10.1016/s0166-1280(00)00688-6

Cited by 16 publications

(11 citation statements)

References 13 publications

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“…The most stable species is the conformer with D 3 symmetry, as confirmed by X‐ray crystallography 35. Using an AM1 semi‐empirical method,36 the formation energies of the conformer with C 2 symmetry and of the transition state were calculated to be 0.81 kcal mol −1 (3.4 kJ mol −1 ) and 3.44 kcal mol −1 (14.4 kJ mol −1 ) greater than that of the conformer with D 3 symmetry, respectively. The small energy barrier (3.44 kcal mol −1 ) suggests efficient interconversion between the conformers, which should manifest as a single peak in the mass chromatogram.…”

Section: Resultsmentioning

confidence: 90%

Bonding in Tropolone, 2‐Aminotropone, and Aminotroponimine: No Evidence of Resonance‐Assisted Hydrogen‐Bond Effects

Sanz

Mó

Yáñez

et al. 2008

Chemistry A European J

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Chlorine–fluorine exchange in XeF+ leads to the orange crystalline salt [XeCl]+[Sb2F11]− (see structure), which is stable below −10°C. Thus, the number of known noble gas monohalogen cations is now three and, as calculations show, is approaching the theoretically possible limit. The synthesis of other such compounds—with the exception of ArF+, which remains a formidable task—seems unlikely.

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Section: Resultsmentioning

confidence: 90%

Bonding in Tropolone, 2‐Aminotropone, and Aminotroponimine: No Evidence of Resonance‐Assisted Hydrogen‐Bond Effects

Sanz

Mó

Yáñez

et al. 2008

Chemistry A European J

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“…1(b) and (c)). The twist-boat-chair, or TBC (D 3 ), conformation has been calculated to have the lowest heat of formation 12 and is most likely the cause of the major peak in the chromatograms. A stable twist-chair-chair, TCC (C 2 ), conformation also exists which has a heat of formation 3.4 kJ mol 21 higher than that of the TBC conformation.…”

Section: The Subsidiary Peakmentioning

confidence: 99%

Development of an LC/MS method for the trace analysis of triacetone triperoxide (TATP)

Widmer¹,

Watson

Schlatter³

et al. 2002

Analyst

115

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The detection and quantification of triacetone triperoxide (TATP) using LC/MS is investigated. GC/MS analysis of TATP is hindered by stationary phase activation in very short periods of time. Due to the lower temperatures used in LC. this problem is not encountered. This study presents a method that is suitable for the detection of TATP at levels as low as 100 pg microl(-1) (10 ng per 100 microl). Initial findings are also reported for the investigation of a secondary chromatographic peak, which is thought to be caused by separation of two conformers. This study concludes that LC/MS is a suitable technique for the analysis of trace levels of TATP.

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“…Modelling studies carried out by Yavari et al [5] showed that TATP could exist in the form of two stable conformers as in Fig. 1.…”

Section: Introductionmentioning

confidence: 99%

Characterisation of triacetone triperoxide (TATP) conformers using LC-NMR

Haroune

Crowson

Campbell³

2011

Science & Justice

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Semiempirical SCF MO study of ring inversion in 1,1,4,4,7,7-tetramethylcyclononane and trimeric acetone peroxide

Cited by 16 publications

References 13 publications

Bonding in Tropolone, 2‐Aminotropone, and Aminotroponimine: No Evidence of Resonance‐Assisted Hydrogen‐Bond Effects

Bonding in Tropolone, 2‐Aminotropone, and Aminotroponimine: No Evidence of Resonance‐Assisted Hydrogen‐Bond Effects

Development of an LC/MS method for the trace analysis of triacetone triperoxide (TATP)

Characterisation of triacetone triperoxide (TATP) conformers using LC-NMR

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