Deuterium and nitrogen quadrupole coupling in derivatives of imidazole: an ab initio SCF study

Quadrupole coupling constants at deuterium nitrogen in compounds that contain the imidazole group are discussed in the light of ab initio SCF calculations of field gradients in imidazole. In particular, estimates of the effect of hydrogen bonding to imino nitrogen on the field gradients at /sup 14/N...

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Veröffentlicht in:	J. Phys. Chem.; (United States) 1988-03, Vol.92 (5), p.1066-1070
Hauptverfasser:	Miller, E. D, Ragle, J. L
Format:	Artikel
Sprache:	eng
Schlagworte:	400201 - Chemical & Physicochemical Properties Ab initio calculations Atomic and molecular physics AZOLES Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) COUPLING DATA DEUTERIUM COMPOUNDS ELECTRIC FIELDS ELECTRONIC STRUCTURE Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology HETEROCYCLIC COMPOUNDS HYDROGEN COMPOUNDS IMIDAZOLES INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY MOLECULAR STRUCTURE NITROGEN COMPOUNDS NUMERICAL DATA ORGANIC COMPOUNDS ORGANIC NITROGEN COMPOUNDS Physics QUADRUPOLE MOMENTS SELF-CONSISTENT FIELD THEORETICAL DATA
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