Photoelectron Spectroscopy of Polyhalobenzenes

Igor Novak; Branka Kovac

doi:10.1016/j.chemphys.2006.03.007

Photoelectron Spectroscopy of Polyhalobenzenes

Igor Novak, Branka Kovac

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

The electronic structure of several polyhalobenzenes (C6H3Br3 and C6H2XYZ2) has been investigated by HeI/HeII photoelectron spectroscopy. The spectra were assigned by Green's functions calculations and comparison with the spectra of related halobenzenes. The careful analysis of shifts in '-orbital and halogen lone pair ionization energies vs. related halobenzenes was made. This enabled us to analyze complicated substituent effects in greater detail than is possible by performing calculations of total energies for isodesmic reactions. The use of two descriptors enables one to estimate relative magnitudes of resonance and inductive effects and to demonstrate the presence of halogen'halogen interactions via '-system relay.

Original language	English
Pages (from-to)	471-477
Number of pages	7
Journal	Chemical Physics
Volume	326
Issue number	2-3
DOIs	https://doi.org/10.1016/j.chemphys.2006.03.007
Publication status	Published - 2006

Access to Document

10.1016/j.chemphys.2006.03.007

Fingerprint Dive into the research topics of 'Photoelectron Spectroscopy of Polyhalobenzenes'. Together they form a unique fingerprint.

Cite this

@article{d213d7781f6c40eb9a84a8c1bc7ed8c6,

title = "Photoelectron Spectroscopy of Polyhalobenzenes",

abstract = "The electronic structure of several polyhalobenzenes (C6H3Br3 and C6H2XYZ2) has been investigated by HeI/HeII photoelectron spectroscopy. The spectra were assigned by Green's functions calculations and comparison with the spectra of related halobenzenes. The careful analysis of shifts in '-orbital and halogen lone pair ionization energies vs. related halobenzenes was made. This enabled us to analyze complicated substituent effects in greater detail than is possible by performing calculations of total energies for isodesmic reactions. The use of two descriptors enables one to estimate relative magnitudes of resonance and inductive effects and to demonstrate the presence of halogen'halogen interactions via '-system relay.",

author = "Igor Novak and Branka Kovac",

note = "Imported on 12 Apr 2017 - DigiTool details were: Journal title (773t) = Chemical Physics. ISSNs: 0301-0104; ",

year = "2006",

doi = "10.1016/j.chemphys.2006.03.007",

language = "English",

volume = "326",

pages = "471--477",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

number = "2-3",

}

TY - JOUR

T1 - Photoelectron Spectroscopy of Polyhalobenzenes

AU - Novak, Igor

AU - Kovac, Branka

N1 - Imported on 12 Apr 2017 - DigiTool details were: Journal title (773t) = Chemical Physics. ISSNs: 0301-0104;

PY - 2006

Y1 - 2006

N2 - The electronic structure of several polyhalobenzenes (C6H3Br3 and C6H2XYZ2) has been investigated by HeI/HeII photoelectron spectroscopy. The spectra were assigned by Green's functions calculations and comparison with the spectra of related halobenzenes. The careful analysis of shifts in '-orbital and halogen lone pair ionization energies vs. related halobenzenes was made. This enabled us to analyze complicated substituent effects in greater detail than is possible by performing calculations of total energies for isodesmic reactions. The use of two descriptors enables one to estimate relative magnitudes of resonance and inductive effects and to demonstrate the presence of halogen'halogen interactions via '-system relay.

AB - The electronic structure of several polyhalobenzenes (C6H3Br3 and C6H2XYZ2) has been investigated by HeI/HeII photoelectron spectroscopy. The spectra were assigned by Green's functions calculations and comparison with the spectra of related halobenzenes. The careful analysis of shifts in '-orbital and halogen lone pair ionization energies vs. related halobenzenes was made. This enabled us to analyze complicated substituent effects in greater detail than is possible by performing calculations of total energies for isodesmic reactions. The use of two descriptors enables one to estimate relative magnitudes of resonance and inductive effects and to demonstrate the presence of halogen'halogen interactions via '-system relay.

U2 - 10.1016/j.chemphys.2006.03.007

DO - 10.1016/j.chemphys.2006.03.007

M3 - Article

VL - 326

SP - 471

EP - 477

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2-3

ER -