Quantum Chemical and Spectroscopic Investigations of Si3(NH)3X6 and Si3(NH)3R6 (X= F, Cl, NH3; R = H, CH3, CH2CH3) Cyclic Clusters
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1
Howard University, United States
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2
University of Missouri–Kansas City, United States
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3
College of Charleston, United States
Silicon nitrides are inorganic solids composed of nonmetallic elements called ceramics, which are known for their resilient properties. However, these properties may change when moving from macroscopic to subnanometer scale. Here, we report on the conformations and electronic properties of Si3(NH)3R6 (R = H, CH3, CH2CH3, etc.) and Si3(NH)3X6 (X = F, Cl, Br, NH3) clusters. Using B3LYP level of theory, the lowest energy structure can form either a chair, boat, or twisted boat geometry similar to cyclohexane. The conformation is driven primarily by the steric influence of the substituent. Analysis of the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) elucidates information about the stability and bonding in these molecular systems. Our results illustrate that the HOMO-LUMO gap was highest when the ligand was substituted by the for the halogen group, while the gap was lowest for the amine substituted clusters. We provide comparisons for the UV-Vis simulated spectra for the different compounds. Experimental Fourier-transform infrared spectroscopy (FTIR) comparisons to simulated IR spectroscopy will also be discussed.
Acknowledgements
This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation (NSF) grant number ACI-1548562. This work used XSEDE Bridges at the Pittsburgh Supercomputing Center (PSC) through allocation TG-DMR180027 and TG-CHE160065. G.A.G. gratefully acknowledges financial support from the Camille and Henry Dreyfus Foundation by grant #.SI-14-007. The NMR spectrometer at the College of Charleston is supported by NSF Grant No. 1429308.
References
Adams, J. A. M.; Suh, K-S.; Gurgis, G.; C. Metz; Clayborne, A. To be submitted.
Keywords:
DFT,
B3LYP,
LANL2DZ,
silicon nitride,
spectroscopy
Conference:
National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) 45th Annual Conference , Orlando, Florida, United States, 17 Sep - 20 Sep, 2018.
Presentation Type:
Poster Presentation
Topic:
Computational Chemistry
Citation:
Adams
J,
Suh
K,
Guirgis
G,
Metz
C and
Clayborne
A
(2019). Quantum Chemical and Spectroscopic Investigations of Si3(NH)3X6 and Si3(NH)3R6 (X= F, Cl, NH3; R = H, CH3, CH2CH3) Cyclic Clusters.
Front. Chem.
Conference Abstract:
National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) 45th Annual Conference .
doi: 10.3389/conf.fchem.2018.01.00033
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Received:
17 Oct 2018;
Published Online:
17 Jan 2019.
*
Correspondence:
Dr. Andre Clayborne, Howard University, Washington, D.C., United States, andre.clayborne@Howard.edu