Computing bond orders for unusual B and C containing compounds


Recently, many new and interesting compounds of boron and carbon have been experimentally synthesized that contain highly unusual bonding. These include analogs of benzene, graphene, alkanes, etc. in which boron and other chemical elements replace the carbon atoms. Also, some unusual carbon compounds (e.g. [C6(CH3)6]+2 and C2) have been synthesized in which C contains an unusual number of chemical bonds. The goal of this research project is to apply a method recently developed by Dr. Manz to calculate bond orders (published in RSC Advances, The bond orders for these unusual structures will be computed and published in a journal article.

Completion Objectives:


(1) Use quantum chemistry software to perform calculations of electronic structure and bond orders of (a) the 18 boron-containing compounds illustrated on pages 20 and 21 of Chemical & Engineering News, 25 July 2016 issue (, (b) the [C6(CH3)6]+2 structure containing a pyramidal carbon atom with six bonds (, and (c) the B2, C2, and BC molecules.

(2) Work with Dr. Manz to write up the results and submit for publication in a scientific journal.

Faculty Advisor:


Required Competencies

The student should enjoy chemistry and learning about new materials. The student should have a received a good grade in high school chemistry and math classes.

The student should be comfortable working with common software programs, such as Microsoft Word and Excel.

The student should be willing to learn how to use new software tools.

The student will be provided access to computers at NMSU containing the software needed to complete the project. The student must use all computer access responsibly and for the intended purposes.

Student Researcher:


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