Thc structure
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Structural Insights into THC and ThC Compounds
Molecular Structure of Thorium Carbide (ThC)
NaCl-Type Structure of ThC
Thorium monocarbide (ThC) exhibits a NaCl-type structure, which has been confirmed through first-principles plane wave density functional calculations. These calculations, using GGA, LDA, and LDA+U functionals, show that the equilibrium structural parameters of ThC align well with experimental results, indicating mechanical stability 2. Additionally, ThC is identified as metallic based on its density of states and band structure 2.
High-Pressure Phase Transition
Under high pressure, ThC undergoes a structural phase transition from a B1 to a P4/nmm structure at approximately 58 GPa, accompanied by a significant volume collapse of 10.2% 4. This transition was experimentally observed using synchrotron X-ray diffraction techniques, providing new insights into the behavior of ThC under extreme conditions 4.
Geometry and Vibrations of ThC2 and ThC4
Asymmetric and Planar Structures
Quantum chemical calculations reveal that ThC2 and ThC4 molecules do not conform to the previously assumed linear structures. Instead, ThC2 adopts an asymmetric L-type structure, while ThC4 forms a planar fan-type structure 1. These findings are crucial for understanding the thermodynamic properties and entropy calculations of these molecules 1.
Triangular Geometry of ThC2
Further studies on ThC2 using relativistic quantum chemical calculations indicate that the most stable geometry is a symmetric triangular structure (C2v), with an alternative asymmetric triangular structure (Cs) being very close in energy 6. These configurations highlight the complex electronic structure and bonding properties of ThC2 6.
Structural Analysis of Δ8-THC and Related Cannabinoids
Impurities in Δ8-THC Products
Commercial Δ8-THC products often contain several impurities. Through qualitative analysis using GC-MS, eleven impurities were identified, including Δ4,8-iso-tetrahydrocannabinol and 8-hydroxy-iso-tetrahydrocannabinol 3. These impurities were isolated and their structures determined using various spectroscopic methods, providing a comprehensive profile of the chemical composition of Δ8-THC products 3.
Conformational Analysis of Cannabinoids
A detailed conformational analysis of Δ8-THC and its analogs, such as hexahydrocannabinol (HHC) and cannabinol, was conducted using molecular orbital calculations and proton magnetic resonance (PMR) studies. These analyses provided insights into the preferred orientations and conformations of these molecules, which are essential for understanding their biological activities 7.
Structural Insights from Immunocomplex Studies
The binding site of Δ9-THC in an anti-THC Fab fragment was characterized through crystallography, revealing a narrow cavity that accommodates the n-pentyl group of THC. This structural information is pivotal for developing sensitive immunoassays for THC detection, with implications for both clinical and forensic applications 8.
Conclusion
The structural studies of ThC and THC compounds provide significant insights into their molecular geometries, phase transitions, and impurity profiles. These findings are essential for advancing our understanding of their properties and potential applications in various fields, including materials science and pharmacology.
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Most relevant research papers on this topic
Molecular structure and thermodynamic properties of the gaseous ThC2 and ThC4 species
The gaseous ThC2 and ThC4 molecules have asymmetric L-type structures and planar fan-type structures, respectively, with entropies comparable to experimental values.
A theoretical study for thorium monocarbide (ThC)
The study confirms that thorium monocarbide (ThC) with NaCl-type structure is mechanically stable and metallic, with consistent results from first-principles calculations and experimental results.
Isolation and Characterization of Impurities in Commercially Marketed Δ8-THC Products.
This study identified 11 impurities in commercial 8-THC products, including 8-THCV, as well as other naturally occurring cannabinoids, as potential contaminants.
The crystal structure of Th3B2C3
The crystal structure of Th3B2C3 reveals octahedra, tetrahedra, and trigonal prisms of Th-atoms, with boron atoms centered on Th-octahedra and carbon atoms Cl forming oc
Theoretical study of the structure and bonding in ThC2 and UC2.
The actinide dicarbides ThC2 and UC2 have energetically more favorable triangular structures, while linear and bent CAnC geometries are higher-energy structures.
Structural studies of cannabinoids. A theoretical and proton magnetic resonance analysis.
This study provides structural information on cannabinoids, which may help understand their biological mode of action and potential therapeutic applications.
Highly CitedA structural insight into the molecular recognition of a (-)-Delta9-tetrahydrocannabinol and the development of a sensitive, one-step, homogeneous immunocomplex-based assay for its detection.
The T3 Fab fragment, designed T3, effectively binds to (-)-Delta9-tetrahydrocannabinol (THC) and its metabolites, enabling a sensitive, one-step, homogeneous immunocomplex-based assay with a detection
In Vitro StudyChemistry, Crystal Structure, and In Vitro Receptor Binding of Δ10-THC Isomers.
10-THC isomers show strong affinity for the CB1 receptor but lack THC-like psychoactivity, suggesting they are among antagonists of this receptor.
In Vitro StudyDelta-8 tetrahydrocannabinol: A Scoping Review and Commentary.
Delta-8 THC is a less potent psychoactive substance, but its legality, accessibility, and marketing make it a potential risk to public health and safety.
Systematic Review