Long Range Isotope Effects as a Conformational Probe (CROSBI ID 465061)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Novak, Predrag ; Vikić-Topić, Dražen ; Meić, Zlatko ; Kovaček, Damir
engleski
Long Range Isotope Effects as a Conformational Probe
Intrinsic isotope effects in NMR spectra provide a wealth of information about molecular structural properties. Long-range isotope effects, i.e. those transmitted over many bonds away from the substitution site are of special interest since they can serve as a conformational probe in benzene derivatives of the following type Ph-Z-Ph where Z is the bridging group (C=C, CşC, C=N etc.). In a series of para-deuteriated benzene derivatives linear correlations between long-range isotope effects and molecular torsional angle of the intervening C_2=C_1-C_alpha=C_alpha', C_2=C_1-N=C_alpha' or C_2=C_1-C_alphaşC_alpha' bond fragments were found. Torsional angles were calculated using quantum chemical methods: semiempirical AM1 and ab initio 6-31 g*. Proposed correlations could be used in conformational analysis of benznene derivatives.
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Podaci o prilogu
1997.
objavljeno
Podaci o matičnoj publikaciji
Podaci o skupu
The Twelfth Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences
poster
23.06.1997-28.06.1997
Dubrovnik, Hrvatska