𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Hydrogen bonding in thiirane…HX (X=F,Cl): an ab initio SCF-MO study

✍ Scribed by Alan Hinchliffe

Publisher
Elsevier Science
Year
1982
Weight
218 KB
Volume
24
Category
Article
ISSN
0378-4487

No coin nor oath required. For personal study only.

✦ Synopsis

SCF-MO calculations using a large atomic orbital basis set predict that both heterodimers C2HIS...HF and C2H4S...HC1 are stable, with non-planar equilibrium geometries. Well depths, Mulliken population indices and several one-electron properties are reported for the heterodimers.

📜 SIMILAR VOLUMES

Hydrogen bonding in cyclopropane…HX (X =
Hydrogen bonding in cyclopropane…HX (X = F, Cl): an ab initio SCF-MO study
✍ Alan Hinchliffe 📂 Article 📅 1982 🏛 Elsevier Science ⚖ 215 KB

SCF-MO results using a large gaussian sp-basis set are given for the hydrogen-bonded complexes of cyclopropane with HF and HCl. The complexes are calculated to have edge-on geometry, as found experimentally. Well depths, Mulliken population indices and. one-electron properties are given for the com

Hydrogen bonding in oxirane…HF; an ab in
Hydrogen bonding in oxirane…HF; an ab initio SCF-MO study
✍ Alan Hinchliffe 📂 Article 📅 1981 🏛 Elsevier Science ⚖ 264 KB

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

AB initio SCF LCAO MO study of the HOH…C
AB initio SCF LCAO MO study of the HOH…Cl− hydrogen bond
✍ Lucjan Piela 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 312 KB

Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and