AB initio calculations of 2H and 14N quadrupolar coupling constants in hydrogen bonded dimers
1982; Elsevier BV; Volume: 89; Issue: 6 Linguagem: Inglês
10.1016/0009-2614(82)83050-9
ISSN1873-4448
AutoresBrian A. Pettitt, Russell J. Boyd, Kenneth E. Edgecombe,
Tópico(s)Solid-state spectroscopy and crystallography
ResumoSCF MO calculations at the 6-31G** level of approximation are reported for 2H and 14N electric field gradients in HCN⋯HCN, HCN⋯HF, and CH3CN⋯HF dimers, with emphasis on the configurational dependence of these quantities in (HCN)2. In comparison with available experimental nuclear quadrupolar coupling constants, the calculated values for the monomers and dimers exhibit an accuracy of ≈ 10%, which is comparable to that of other spectroscopic parameters. The implications of hydrogen bonding for quadrupolar spin-lattice relaxation rates are briefly discussed.
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