Photochemical Dynamics of Methylamine and Bromoacetyl Chloride: Model Systems for Method Testing and Development
EMSL Project ID
49557
Abstract
In this study, we will analyze computationally the photodissociation of methylamine (CH3NH2) and bromoacetyl chloride (C2H2BrClO) by using a set of methods for modeling photodynamics that are under development in our group. We will also improve upon the available methods developed in our group for treating photochemical systems and demonstrate the applicability of these enhanced methods. The major goal of this study is to work towards methods that enable accurate, inexpensive, and more general analysis of photochemical systems. This will benefit many fields of chemical research; in particular, it would be valuable for predictive studies of chemicals for solar energy applications or biosystem dynamics and design. Both of the systems under study have been studied by previous experimental and computational studies, and the results from our work will be compared with previous findings.
Project Details
Project type
Exploratory Research
Start Date
2016-10-26
End Date
2017-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members