Title of article :
Comparative NMR and IR spectral, X-ray structural and theoretical studies of eight 6-arylidenedibenzo[b,e]thiepin-11-one-5,5-dioxides
Author/Authors :
Kolehmainen، نويسنده , , E. and Laihia، نويسنده , , K. and Valkonen، نويسنده , , A. and Siev?nen، نويسنده , , E. and Nissinen، نويسنده , , M. and Rudorf، نويسنده , , W.-D. and Loos، نويسنده , , D. and Perjéssy، نويسنده , , A. and S?malikov?، نويسنده , , M. and S?stekov?، نويسنده , , Z. and Florea، نويسنده , , S. and Wybraziec، نويسنده , , J.، نويسنده ,
Abstract :
Eight 6-arylidenedibenzo[b,e]thiepin-11-one-5,5-dioxides are characterized by NMR and IR spectroscopy. Single crystal X-ray structures for three congeners are reported. In addition, the transmission of substituent effects in conjugated double bond system of 6-arylidenedibenzo[b,e]thiepin-11-one-5,5-dioxide framework has been evaluated by calculating the correlations between selected 13C NMR chemical shifts and IR stretching wave numbers and Hammett constants of the substituents locating in the phenyl ring of the arylidene moiety.
Keywords :
e]thiepin-11-one-5 , 5-dioxide , 1H NMR , 13C NMR , IR , Single crystal X-ray structure , GIAO/DFT theoretical chemical shift calculation
