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Title:BORAZINE AND BENZENE: CHALK AND CHEESE. MATRIX ISOLATION INFRARED AND AB INITIO STUDIES.
Author(s):Verma, Kanupriya
Contributor(s):Viswanathan, K. S.
Subject(s):Clusters/Complexes
Abstract:Borazine, also referred to as inorganic benzene, displays an interesting case study of non-covalent interactions involving the N-H group as well as the $\pi$-system, unlike the benzene system, whose interaction is dominated by only the $\pi$-system. Borazine is a multifunctional molecule with the N-H serving as a proton donor and the partially delocalized $\pi$ electron cloud as a proton acceptor. The interaction of borazine with various $\pi$ systems, such as acetylene, benzene and phenylacetylene was studied experimentally, using matrix isolation IR spectroscopy and computationally, using ab initio calculations. Computations were carried out at the M06-2X and MP2 levels of theory using both 6-311++G** and aug-cc-pVDZ basis sets. In the case of all the $\pi$ systems studied in our work, the N-H group of borazine was found to serve as the proton donor. In the case of both borazine-acetylene and borazine-phenylacetylene, a bent NH...C structure, where the N-H of borazine was the proton donor to the carbon of the acetylenic group was found to be the global minimum. However, in the case of borazine-benzene, a parallel displaced structure was found to be the global minimum at both levels of theory. Borazine was also different from benzene in that it displayed some unconventional bonding scenarios such as the dihydrogen bond in the borazine dimer and a boron bond in the borazine-water systems. Details of the experimental data and computational results will be presented.
Issue Date:06/19/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100464
DOI:10.15278/isms.2018.TE07
Other Identifier(s):TE07
Date Available in IDEALS:2018-08-17
2018-12-12


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