On Friday, April 21, 2017, UW-Washington County student Christopher Peterson and faculty mentor, Dr. Mohamed Ayoub will travel to UW-Stevens Point to present their research. The poster is titled, “Natural Bond Orbital Study for Like-Charge Hydrogen Bonded Dimers” and the event is the 16th Annual UW System Symposium for Undergraduate Research and Creative Activity.
During the academic year 2016-2017, Peterson enrolled in the Independent Study in Chemistry (CHE 299) class. He has been working on this undergraduate research project for two semesters under Dr. Ayoub’s supervision.
The objective of this ab initio study was to answer the fundamental question surrounding the physical basis of hydrogen bonding, using density functional theory (DFT) with augmented triple zeta (aug-cc-pVTZ calculations performed with the Gaussian 09 program and analyzed with the NBO 6.0 program. Representative hydrogen bonded complexes of both anion-anion and cation-cation types were selected. The result confirms the formation of hydrogen bond with all its unique structural and spectroscopic features such as elongation of HA (DHA), hydrogen bond distance (RB…H), red-shifted for HA (DnHA), regardless of opposition of coulomb forces due to like charges. Data obtained support that characteristic covalency of H-bonding can be readily explained by considering the distinctive donor-acceptor interactions (nB→ sHA*) that appear common to all known hydrogen bonding species.
Since 2006, students participating in the UW-WC chemistry undergraduate research under Dr. Ayoub’s supervision have been presenting their undergraduate research at a variety of state-wide symposia and conferences, such as the UWS Posters in the Rotunda, the UWS Symposium for Undergraduate Research and Creative Activity and the Wisconsin Science and Technology Symposium.