✍ Scribed by Alan Hinchliffe
No coin nor oath required. For personal study only.
Large scale gaussian orbital SCF-MO results are reported for the title hydrogen-bonded complexes. Calculated R(N...H) distances, hydrogen bond dissociation energies and the change in electric dipole moment on complex formation agree well with the results obtained from microwave studies in all cases where experimental data is available. The change in electronic distribution on complex formation are discussed in terms of Mulliken population indices.
📜 SIMILAR VOLUMES
Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane...HF. R,(O... H) is predicted to be 181.2 pm, D,(O... H) is predicted to be 34.6 kJ mol-1 and the change in dipole moment on complex formation is predicted to be
A double zeta quality SCF-MO calculation is reported for the C6H6...HF complex. The hydrogen bond distance and strength are reported together with various one-electron properties. Changes in electron distribution on complex formation are discussed. The likely accuracy of the results is inferred f
Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R,(X... H) and De(X...H) values are given, and in either case the complexes OC...HF and DC...HCl are more stable than the corresponding CO...HX complexes. The changes on electronic distribution on complex formation are