Project Title: First Principle Study of Metalloporphyrins

Faculty Sponsor: Jie Song

Department: Chemistry/Biochemistry

Telephone: 810.762.3275


Project Description: Metalloporphyrins are important macrocyclic molecules that can be used in many fields. In heme proteins, iron porphyrins are the prosthetic groups in charge of the transport and storage of oxygen in hemoglobin and myoglobin. And some chemically modified metalloporphyrins can be used to build blocks in some metal-organic frameworks. The challenge is that the metal center shows the electron spin changes which is accompanied by a charge transfer. A combined experimental and theoretical study is usually required to understand the mechanism better. In this study, a systematic study of the theoretical methods as well as the basis sets on certain metalloporphyrins are conducted and then an ideal computational model to be used in future theoretical study would be proposed.

Student Tasks & Responsibilities: Students are expected to perform calculations, retrieve the data, analyze data, prepare tables and figures to talk with the faculty. With the help from the faculty, students are expected to solve the minor problems in using the computer software. Also, faculty and students will work together to prepare the abstract to be submitted to the professional conferences and then prepare the posters.

Minimum Student Qualifications: Chemistry or Biochemistry majors preferred, at least complete CHM260/262 or equivalent classes; know how to use Gaussian09 and Gaussview; strong background in chemistry; quick learner; good work ethnic.