Date of Award
2024
Document Type
Thesis
Degree Name
Bachelor of Science
Department
Chemistry
First Advisor
Dr. Kelling Donald
Abstract
he effects of d-block metals on halogen bonding and other sigma hole interactions is currently understudied. We identify and document the trend of MFnI compounds serving as halogen bond donors across the d-block for M = groups 3 to 12 metals. Compounds were investigated using density functional theory and electrostatic potential (ESP) values at the I center have been examined to compare sigma hole strengths. d-block metal halides are found to be relatively weak compared to their p-block counterparts in inducing sigma holes, with only few exceptions. An interesting phenomenon involving the MXI compounds (X = F, Cl, Br, I) warranting further investigation, in light of bonding theories, is discussed.
Recommended Citation
Pham, Nam Huy, "Sigma Hole Trends Across d-block Metal Halides" (2024). Honors Theses. 1760.
https://scholarship.richmond.edu/honors-theses/1760
