Borazine and benzene: Chalk and cheese. Matrix isolation infrared and ab initio studies

Verma, Kanupriya

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https://hdl.handle.net/2142/100464 Copy

Description

Title

Borazine and benzene: Chalk and cheese. Matrix isolation infrared and ab initio studies

Author(s)

Verma, Kanupriya

Contributor(s)

Viswanathan, K. S.

Issue Date

2018-06-19

Keyword(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 π-system, unlike the benzene system, whose interaction is dominated by only the π-system. Borazine is a multifunctional molecule with the N-H serving as a proton donor and the partially delocalized π electron cloud as a proton acceptor. The interaction of borazine with various π 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 augcc-pVDZ basis sets. In the case of all the π 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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100464

DOI

10.15278/isms.2018.TE07

Copyright and License Information

Copyright 2018 Kanupriya Verma

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