0000000000236343
AUTHOR
M. Samalikova
showing 6 related works from this author
Dual Substituent Parameter Modeling of Theoretical, NMR and IR Spectral Data of 5-Substituted Indole-2,3-diones
2002
Correlations of AM1 and PM3 theoretical data, 13C-NMR substituent chemical shifts (13C-SCS) and IR carbonyl group wave numbers [ν(C3â•ÂO)] were studied using dual substituent parameter (DSP) models for 5-substituted indole-2,3-diones. For the C7 atom a reverse substituent effect attributed to extended À-polarization was observed. On the other hand, the DSP approaches for the C3 atom showed normal substituent effects with some contribution of reverse effect supported strongly by 13C-SCS correlations. In the ν(C3â•ÂO) and p(C3â•ÂO) DSP correlations the field effect contribution predominates over the resonance effect, which justifies the using of earlier suggested vibrational cou…
E-2-Benzylidenebenzocycloalkanones III. Studies on transmission of substituent effects on IR carbonyl stretching frequencies and 13C NMR chemical shi…
2004
Abstract Single substituent parameter and dual substituent parameter analysis was applied to study transmission of substituent effects on IR carbonyl stretching frequencies of E -2-(X-benzylidene)-1-indanones ( 3 ), -tetralones ( 4 ), and -benzosuberones ( 5 ). Similar analyses were performed for selected 13 C NMR chemical shifts of some E -2-(X-benzylidene)-1-indanones ( 3 ). For a better understanding of the results semiempirical and ab initio quantum chemical calculations were performed to determine the preferred geometry and to calculate the theoretical 13 C NMR chemical shifts of the selected compounds ( 3 ). The differences among the regression coefficients were discussed in terms of …
Comparative NMR and IR spectral, X-ray structural and theoretical studies of eight 6-arylidenedibenzo[b,e]thiepin-11-one-5,5-dioxides
2007
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.
CCDC 203128: Experimental Crystal Structure Determination
2007
Related Article: E.Kolehmainen, K.Laihia, A.Valkonen, E.Sievanen, M.Nissinen, W.-D.Rudorf, D.Loos, A.Perjessy, M.Samalikova, Z.Sustekova, S.Florea, J.Wybraziec|2007|J.Mol.Struct.|839|94|doi:10.1016/j.molstruc.2006.10.048
CCDC 203129: Experimental Crystal Structure Determination
2007
Related Article: E.Kolehmainen, K.Laihia, A.Valkonen, E.Sievanen, M.Nissinen, W.-D.Rudorf, D.Loos, A.Perjessy, M.Samalikova, Z.Sustekova, S.Florea, J.Wybraziec|2007|J.Mol.Struct.|839|94|doi:10.1016/j.molstruc.2006.10.048
CCDC 203127: Experimental Crystal Structure Determination
2007
Related Article: E.Kolehmainen, K.Laihia, A.Valkonen, E.Sievanen, M.Nissinen, W.-D.Rudorf, D.Loos, A.Perjessy, M.Samalikova, Z.Sustekova, S.Florea, J.Wybraziec|2007|J.Mol.Struct.|839|94|doi:10.1016/j.molstruc.2006.10.048