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A direct implementation of the GIAO-MBPT(2) method for calculating NMR chemical shifts. Application to the naphthalenium and anthracenium ions

1996; Elsevier BV; Volume: 260; Issue: 5-6 Linguagem: Inglês

10.1016/0009-2614(96)00897-4

1873-4448

Markus Kollwitz, Jürgen Gauß,

Spectroscopy and Quantum Chemical Studies

A direct implementation of the GIAO-MBPT(2) method for computing NMR chemical shifts is presented. Calculations for the naphthalenium (C10H9+) and anthracenium cation (C14H11+) involving up to 288 basis functions demonstrate the applicability of the direct GIAO-MBPT(2) program for reliable prediction of NMR chemical shifts in larger molecules.