Theoretical Analysis of Drug Analogues and VOC Pollutants

• Main Author: Garibay, Luis K.
• Other Authors: Verbeck, Guido F.
• Format: Others
• Language: English
• Published: University of North Texas 2016
• Subjects: ab initio; optimization; IR; boiling point; python; pyqt4; GAMESS
• Online Access: https://digital.library.unt.edu/ark:/67531/metadc862850/

While computational chemistry methods have a wide range of applications within the set of traditional physical sciences, very little is being done in terms of expanding their usage into other areas of science where these methods can help clarify research questions. One such promising field is Forensic Science, where detailed, rapidly acquired sets of chemical data can help in decision-making at a crime scene. As part of an effort to create a database that fits these characteristics, the present work makes use of computational chemistry methods to increase the information readily available for the rapid identification and scheduling of drugs to the forensic scientist. Ab initio geometry optimizations, vibrational spectra calculations and ESI-MS fragmentation prediction of a group of common psychedelics are here presented. In addition, we describe an under development graphical user interface to perform ab initio calculations using the GAMESS software package in a more accessible manner. Results show that the set of theoretical techniques here utilized, closely approximate experimental data. Another aspect covered in this work is the implementation of a boiling point estimation method based on group contributions to generate chemical dispersion areas with the ALOHA software package. Once again, theoretical results showed to be in agreement with experimental boiling point values. A computer program written to facilitate the execution of the boiling point estimation method is also shown.