Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- Aspirin (1)
- Benzonitriles (1)
- Carbon–carbon (C–C) bond activation (1)
- Catalysis (1)
- Crystal (1)
-
- Crystal structure (1)
- C–CN bond activation (1)
- Density Functional Theory (1)
- Density functional theory (1)
- Drug synthesis (1)
- Energetics (1)
- Fukui function (1)
- Homogeneous transition-metal catalysts (1)
- Intermolecular interactions (1)
- Mesityl and phenyl groups (1)
- Metal complexes (1)
- Pharmaceutical industry (1)
- Pharmaceutical synthesis (1)
- Phosphaalkynes (1)
- Polar solvent (tetrahydrofuran) (1)
- Pt(0) and Ni(0) (1)
- Pt(0)-mediated C–CP bond activation (1)
- Quantum chemistry (1)
- Reaction intermediates (1)
- Reaction pathways (1)
- Reductive elimination pathway (1)
- Therapeutic agents (1)
- Transition state energies (1)
- Transition-metal-catalyzed reactions (1)
Articles 1 - 2 of 2
Full-Text Articles in Physical Chemistry
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin
Research Symposium
Carbon–carbon (C–C) bond activation has gained increased attention as a direct method for the synthesis of pharmaceuticals. Due to the thermodynamic stability and kinetic inaccessibility of the C–C bonds, however, activation of C–C bonds by homogeneous transition-metal catalysts under mild homogeneous conditions is still a challenge. Most of the systems in which the activation occurs either have aromatization or relief of ring strain as the primary driving force. The activation of unstrained C–C bonds of phosphaalkynes does not have this advantage. This study employs Density Functional Theory (DFT) calculations to elucidate Pt(0)-mediated C–CP bond activation mechanisms in phosphaalkynes. Investigating the …
Investigating Intermolecular Interactions In Crystalline Aspirin Using Cdft, Nicholas Turner, Tonglei Li, Mingtao Zhang
Investigating Intermolecular Interactions In Crystalline Aspirin Using Cdft, Nicholas Turner, Tonglei Li, Mingtao Zhang
The Summer Undergraduate Research Fellowship (SURF) Symposium
Drugs today are widely administered in their crystalline form, namely via tablets and capsules. The crystal structure of a drug molecule affects important drug qualities such as solubility, bioavailability, shelf life, and compaction properties. In order to form a basis for crystal structure prediction, it is necessary to first understand how intermolecular interactions cause molecules to pack in certain ways. Being able to predict and perhaps even control a drug molecule’s crystal structure will lead to the development of higher quality drugs that perform more consistently. Scientists and engineers do not fully understand the reasons for a molecule assuming a …