Abstract
13C shielding constants have been calculated by means of the Extended Hückel Theory using Gauge-Invariant Atomic Orbitals (GIAO) and including a large number of terms arising from the Hamiltonian and orbital expansions. The results indicate that the method can account for the general trends of 13C chemical shifts. It is shown that an approximation in which the paramagnetic contribution is calculated, by retaining a determined type of two-centre terms, gives a correct description of the observed effects.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
