We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativistic level of theory, for the calculation of the 3J(119Sn,13C) and 3J(119Sn,1H) vicinal couplings for a series of flexible organotin(IV) derivatives with formula XMe2SnCHRCHR'COOMe (X = Me, Cl; R, R' = Me, Ph). A satisfactory agreement between experimental and calculated vicinal couplings has been obtained by taking into account the conformational behavior of the compounds investigated. The protocols used, mainly the relativistic one, were found to give a correct picture of the populations and a sufficiently high overall performance in calculating the vicinal couplings, thereby overcoming the use of empirical Karplus-type relationships to infer geometrical parameters from 3J(119Sn,13C) and 3J(119Sn,1H).
A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethyl-stannyl propanoates
BAGNO, ALESSANDRO;Giacomo Saielli
2013
Abstract
We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativistic level of theory, for the calculation of the 3J(119Sn,13C) and 3J(119Sn,1H) vicinal couplings for a series of flexible organotin(IV) derivatives with formula XMe2SnCHRCHR'COOMe (X = Me, Cl; R, R' = Me, Ph). A satisfactory agreement between experimental and calculated vicinal couplings has been obtained by taking into account the conformational behavior of the compounds investigated. The protocols used, mainly the relativistic one, were found to give a correct picture of the populations and a sufficiently high overall performance in calculating the vicinal couplings, thereby overcoming the use of empirical Karplus-type relationships to infer geometrical parameters from 3J(119Sn,13C) and 3J(119Sn,1H).
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