An ab initio nuclear magnetic resonance spectrum of vinyllithium

✍ Scribed by Kenneth Ruud; Trygve Helgaker; Poul Jørgensen; Keld L. Bak

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 767 KB
• Volume: 226
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00705-5

✦ Synopsis

We present a complete ab initio nuclear magnetic resonance spectrum. All parameters in the spin Hamiltonian have been determined from a single restricted active space (RAS) multiconfigurational self-consistent field (MCSCF) wavefunction. All contributions to the indirect nuclear spin-spin coupling constants have been determined. The nuclear shieldings have been calculated using London atomic orbitals. We show that a modest sized RAS MCSCF wavefunction is capable of predicting the qualitative, and to some extent also the quantitative, features of the proton spectrum of vinyllithium. Simulated spectra are presented both for 60 and 200 MHz NMR instruments.