HeI photoelectron spectra and pi-electronic structure of substituted 1,3,2,4-benzodithiadiazines, formally antiaromatic 12 pi-electron compounds

HeI photoelectron spectra and pi-electronic structure of substituted 1,3,2,4-benzodithiadiazines, formally antiaromatic 12 pi-electron compounds Full article

Journal

Journal of Electron Spectroscopy and Related Phenomena
ISSN: 0368-2048

Output data

Year: 2000, Volume: 107, Number: 1, Pages: 33-38 Pages count : 6 DOI: 10.1016/S0368-2048(99)00095-X

Tags

1,3,2,4-benzodithiadiazines; photoelectron spectroscopy; non-empirical calculations

Authors

Manaev AV ¹ , Makarov AY ² , Gatilov YV ² , Latosinska JN ³ , Shcherbukhin VV ⁴ , Traven VF ¹ , Zibarev AV ²

Affiliations

1	Department of Organic Chemistry, D.I. Mendeleev Russian University of Chemical Technology, 125120 Moscow, Russian Federation
2	N.N. Vorozhtzov Novosibirsk Institute of Organic Chemistry, Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation
3	Institute of Physics, Adam Mickiewicz University, 61614 Poznan, Poland
4	N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 117913 Moscow, Russian Federation

The HeI photoelectron spectra of various 5-R-, 6-R- and 7-R-substituted derivatives of 1,3,2,4-benzodithiadiazine (R=F, Cl, CH3,CF3, OCH3), a formally antiaromatic 12 pi-electron compound, have been measured and assigned in the IE1-IE4 area by Koopmans' correlation with 6-31G* eigenvalues. Despite a considerable localization (similar to 70%) of the highest occupied pi-MO on the sulfur-nitrogen fragment, IE, depends upon both position and character of the carbocyclic substituent R. (C) 2000 Elsevier Science B.V. All rights reserved.

Manaev A. , Makarov A. , Gatilov Y. , Latosinska J. , Shcherbukhin V. , Traven V. , Zibarev A.
HeI photoelectron spectra and pi-electronic structure of substituted 1,3,2,4-benzodithiadiazines, formally antiaromatic 12 pi-electron compounds
Journal of Electron Spectroscopy and Related Phenomena. 2000. V.107. N1. P.33-38. DOI: 10.1016/S0368-2048(99)00095-X WOS Scopus

Published print:

Mar 1, 2000

Web of science	WOS:000086289800003
Scopus	2-s2.0-0002101094
OpenAlex	W1969108116