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Metabolic pathways of dithiocarbamates from laboratory powder diffraction data
V V Chernyshev1, K A Paseshnichenko, V A Makarov
1Chemistry Department, Moscow State University, 119899 Moscow, Russia. cher@biocryst.phys.msu.su
Acta Crystallographica. Section C, Crystal Structure Communications
|February 15, 2001
Summary
This study determined the crystal structures of two dithiocarbamates and their thermolysis product using X-ray diffraction. Molecular structure and non-planar geometry influence thermolysis pathways.
Area of Science:
- Crystallography
- Computational Chemistry
- Organic Chemistry
Background:
- Dithiocarbamates are versatile compounds with applications in various fields.
- Understanding the relationship between molecular structure and reactivity is crucial for chemical synthesis and material science.
Purpose of the Study:
- To correlate the reactivity and molecular structures of dithiocarbamates.
- To determine the crystal structures of specific dithiocarbamate derivatives and their thermolysis product.
- To investigate the conformational preferences and their impact on thermolysis pathways.
Main Methods:
- X-ray laboratory powder diffraction was used to determine the crystal structures of C11H17N5O2S2 (Ia), C10H15N5O2S2 (Ib), and C9H16N5(O2)(+).Cl(-).H2O (II).
- Density functional theory (DFT) calculations were employed to study the conformational preferences of compounds (Ia) and (Ib).
Main Results:
- The crystal structures of two dithiocarbamates and a thermolysis product were successfully determined.
- Conformational analysis revealed insights into the molecular preferences of the dithiocarbamates.
- Deviation from planarity at the reaction center and the breakage of S...O contacts were identified as key factors influencing thermolysis.
Conclusions:
- The study establishes a link between the molecular structure of dithiocarbamates and their thermolysis behavior.
- Non-planar geometry and specific intermolecular contacts play a significant role in determining the reaction pathways.
- These findings contribute to a deeper understanding of dithiocarbamate chemistry and reactivity.