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Title: Electronic structure of haloalkanes: a high resolution photoelectron spectroscopic study
Authors: Novak, I. 
Klasinc, L.
Kovač, B.
McGlynn, S.P.
Issue Date: 13-Aug-1993
Citation: Novak, I.,Klasinc, L.,Kovač, B.,McGlynn, S.P. (1993-08-13). Electronic structure of haloalkanes: a high resolution photoelectron spectroscopic study. Journal of Molecular Structure 297 (C) : 383-391. ScholarBank@NUS Repository.
Abstract: High resolution He(I) photoelectron spectra (PES) of a number of bromo- and iodoalkanes have been measured. Linear relationships between ionization energies (Ei) and 1/n (where n is the number of carbon atoms in the chain) describe the trends reasonably well if n = 1 is excluded for dihaloalkanes. This property (i.e. line slopes) when joined the alternation of halogen lone pair bandwidths within a given spin-orbit doublet, can be used to provide a fully empirical assignment of the four non-bonding orbital ionizations of dihaloalkanes. The interactions between the halogen lone pair orbitals and the alkane σ orbitals dominate in dihaloalkanes for which n≥2, while through-space interaction is important only in dihalomethanes (n = 1). Vibrational fine structures were used to infer the existence of hyperconjugative effects. © 1993.
Source Title: Journal of Molecular Structure
ISSN: 00222860
Appears in Collections:Staff Publications

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