Limitations on the NMR determination of structural corrections for correlated deformation of partially oriented linear molecules |
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| Institution: | 1. Instituto de Biotecnología, Universidad Nacional de San Juan (UNSJ), Av. San Martín 1109 (O), San Juan 5400, Argentina;2. Consejo Nacional de Investigaciones Científicas y Tecnológicas (CONICET), Av. Rivadavia 1917, Ciudad Autónoma de Buenos Aires C1033AAJ, Argentina;3. Estación Experimental Agropecuaria Mendoza, Instituto Nacional de Tecnología Agropecuaria (INTA), San Martin 3853, 5507 Luján de Cuyo, Mendoza, Argentina |
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| Abstract: | The dipolar couplings of partially oriented acetylene and biacetylene have been measured in various liquid crystal solvents. The results confirm the theoretical prediction that in linear molecules, due to the interdependence of the direct couplings, the information is drastically reduced and the structures corrected for the correlated deformation cannot be determined. Measured couplings corrected for harmonic vibration fulfill with excellent precision an additivity relation. This indicates that higher-order terms in the theory of correlated deformation can safely be neglected. |
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