# Electron states of benzene–$Br_2$ donor–acceptor complex: Hel photoelectron spectroscopy and ab initio molecular orbital study

Ananthavel, SP and Hegde, MS (1996) Electron states of benzene–$Br_2$ donor–acceptor complex: Hel photoelectron spectroscopy and ab initio molecular orbital study. In: Journal of Chemical Physics, 105 (10). pp. 4395-4396.

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## Abstract

The concept of intermolecular donor–acceptor (D–A) complexes is associated with interaction of molecular orbitals. It is assumed that the D–A bond between two molecules involves charge transfer from a donor to an acceptor. Mulliken$^{1,2}$ has generalized these concepts. Even though benzene–$I_2$ was the first D–A complex studied,$^3$ exact molecular orbital (MO) description of this complex is still not clear. Bromine which is next to iodine is expected to form D–A complex with benzene. The D–A complex of benzene–$Br_2$ is not studied by any spectroscopic technique. In the solid phase, a benzene–$Br_2$ complex is expected to have a structure in a $D_{6h}$ symmetry. Recent study on the hydrogen bonded complex of benzene with $HCl^4$ predicted a $C_{6v}$ symmetry. In an attempt to understand the D–A interaction, a series of molecular complexes have been studied in this laboratory by photoelectron spectroscopy and ab initio MO study$^5$. Since the ionization energies of $\pi_g$ orbitals of $l_2$ and $\pi$ orbitals of benzene are about the same at 9.3 eV and that of $Br_2$ and benzene are well separated, a benzene– bromine D–A complex is chosen for this study. Here we report the first study of the D–A complex of benzene and bromine by ultraviolet photoelectron spectroscopy and ab initio MO calculations.

Item Type: Journal Article Copyright of this article belongs to American Institute of Physics. Division of Chemical Sciences > Solid State & Structural Chemistry Unit 18 Oct 2006 19 Sep 2010 04:32 http://eprints.iisc.ernet.in/id/eprint/8752