The Electronic Structure of Phenylene and Naphthylene Bicyclobutanes. Photoelectron spectroscopy and model calculations | Zendy

Gleiter Rolf | Zendy; Gubernator Klaus | Zendy; EckertMaksić Mirjana | Zendy; SpangetLarsen Jens | Zendy; Bianco Bernard | Zendy; Gandillon Gérard | Zendy; Burger Ulrich | Zendy

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The Electronic Structure of Phenylene and Naphthylene Bicyclobutanes. Photoelectron spectroscopy and model calculations

Author(s) -

Gleiter Rolf,

Gubernator Klaus,

EckertMaksić Mirjana,

SpangetLarsen Jens,

Bianco Bernard,

Gandillon Gérard,

Burger Ulrich

Publication year - 1981

Publication title -

helvetica chimica acta

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.74

H-Index - 82

eISSN - 1522-2675

pISSN - 0018-019X

DOI - 10.1002/hlca.19810640508

Subject(s) - mindo , chemistry , cndo/2 , computational chemistry , atomic orbital , phenylene , naphthalene , x ray photoelectron spectroscopy , electronic structure , molecule , nuclear magnetic resonance , organic chemistry , quantum mechanics , physics , polymer , electron

The photoelectron (PE.) spectra of 1,2,3‐methenoindane ( 2 ), 1,2,3‐metheno‐2,3‐dihydro‐1 H ‐cyclopenta [ b ]naphthalene ( 3 ) and 1,2,3‐metheno‐2,3‐dihydro‐1 H ‐phenalene ( 4 ) are investigated. The PE. spectrum of 1,3‐methano‐2,3‐dihydrophenalene ( 7 ) is reported and compared with that of 4 . The experimental results are analyzed in terms of empirical correlation diagrams and the results of semiempirical MINDO/3 and CNDO/S calculations. The analysis indicates that the strong impact of the bicyclobutylene group on the spectroscopic properties of the aromatic π‐systems in 2 , 3 and 4 is due to hyperconjugative interactions involving bicyclobutane Walsh orbitals.

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