TIGER

Other Resources: 9 results
Molecular Models of Real and Mock Illicit Drugs from a Forensic Chemistry Activity  William F. Coleman
The Featured Molecules for this month come from the paper by Shawn Hasan, Deborah Bromfield-Lee, Maria T. Oliver-Hoyo, and Jose A. Cintron-Maldonado (1). The authors describe a forensic chemistry exercise in which model compounds are used to simulate the behavior of various drugs in a series of chemical tests. Structures of a number of the chemicals used in the experiment, and several of the drugs they are serving as proxy for, have been added to the molecule collection. Other substances used in the experiment are already part of the collection, including caffeine and aspirin. One structure that may be both intriguing and confusing to students is that of chlorpromazine (Thorazine, Figure 1). A majority of students might well expect the ring portion of the molecule to show a planar structure. This is not what is found from calculations at the HF/6311++G(d,p) level in both the gas phase and in water. Instead, the three rings are in a V-like formation with a deformation of approximately 50 degrees from planarity. Tracking down the source of this non-planarity would be a useful computational exercise. Does it arise from the presence of the alkyl chain (steric effect), from the chloro group (electronic effect), or from electronic effects involving the elements of the heterocyclic ring? As a starting point to addressing these questions, students could be introduced to the use of model compounds in computation. One such compound would be the parent ring system phenothiazine (Figure 2). That molecule contains neither a chloro substituent nor an extended alkyl group. Is it also found to be non-planar? Is the deformation angle the same, larger, or smaller than in chlorpromazine? Does the addition of chloro group to phenothiazene change the angle significantly? What about the addition of an alkyl group? If the model compound is forced to be planar are all of the vibrational frequencies real (positive)? If not, what type of deformation is suggested by the imaginary (negative) vibration?
Drugs / Pharmaceuticals |
Forensic Chemistry
Nitric Oxide-Releasing Compounds  William F. Coleman, Randall J. Wildman
The five WebWare Molecules for December derive from the article Nitrogen-Based Diazeniumdiolates: Versatile Nitric Oxide-Releasing Compounds for Biomedical Research and Potential Clinical Applications by Joseph E. Saavedra and Larry K. Keefer.
Medicinal Chemistry
Prophine and Protoporphyrin  William F. Coleman, Randall J. Wildman
The WebWare molecules this month are from the article "Photochemotherapy: Light-Dependent Therapies in Medicine" by Edward P. Zovinka and Danielle R. Suneri. The first is a simple porphine, illustrating the ubiquitous four-nitrogen macrocycle, while the second is the protoporphyrin found in heme systems.
Medicinal Chemistry |
Photochemistry
Elements That Disintegrate  
Volume 03, issue 32 of a series of leaflets covering subjects of interest to students of elementary chemistry distributed in 1929 - 1932.
Nuclear / Radiochemistry |
Medicinal Chemistry
Diluting and Mixing I.V. Solutions  Ed Vitz
A section of ChemPrime, the Chemical Educations Digital Library's free General Chemistry textbook.
Solutions / Solvents |
Medicinal Chemistry
Foundations for Nuclear Medicine  Ed Vitz
A section of ChemPrime, the Chemical Educations Digital Library's free General Chemistry textbook.
Nuclear / Radiochemistry |
Medicinal Chemistry
Transmutation and Radioactivity in Nuclear Medicine  Ed Vitz
A section of ChemPrime, the Chemical Educations Digital Library's free General Chemistry textbook.
Nuclear / Radiochemistry |
Medicinal Chemistry
Acetaminophen, Aspirin, and Caffeine  William F. Coleman, Randall J. Wildman
The WebWare Molecules for February are from the article, "A General Chemical Laboratory Theme: Spectroscopic Analysis of Aspirin", by Houston Byrd and Stephen E. O'Donnell. In the article, students examine non-prescription medicines containing acetaminophen, aspirin, and caffeine.
Molecular Properties / Structure |
Medicinal Chemistry
The Chlorine Family  
Volume 03, issue 04 of a series of leaflets covering subjects of interest to students of elementary chemistry distributed in 1929 - 1932.
Industrial Chemistry |
Consumer Chemistry |
Medicinal Chemistry