𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Searching for the ylide structure. An ab initio study of the H2O…CCl2 complex

✍ Scribed by Josefredo R. Pliego Jr.; Wagner B. De Almeida

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
304 KB
Volume
249
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The potential energy surface (PES) for the H20... CC12 complex has been investigated at the self-consistent field level with a DZP basis set in order to search for stationary points and to verify the possible formation of an ylide species. Six stationary points were located on the PES, being one minimum, three first-order transition states (TS) and two second-order TS structures. A stable ylide species was not found, and an explanation for this is given based on electrostatic grounds. The unique minimum corresponds to an H-bond structure, with a dissociation energy of 845.5 cm-~, calculated including zero point energy correction, a more extended basis set, electron correlation effects at the MP2 level and taking into account basis set superposition errors employing the counterpoise method.

📜 SIMILAR VOLUMES

An AB initio study of the electronic str
An AB initio study of the electronic structure of C2O2
✍ Nelson H.F. Beebe; John R. Sabin 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 492 KB

An ab initio LCGO MO SCF calculation using the Roothaan open-shell procedure was carried out on C202. The electronic structure and stability of the molecule is discussed.

Electronic and geometrical structure of
Electronic and geometrical structure of H2BOBH2. An ab initio study
✍ Fabien Gatti; Nathalie Berthe-Gaujac; Isabelle Demachy; François Volatron 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 421 KB

The structure of the diboroxane H2B-O-BH2 has been studied by means of ab initio calculations at the MP4/6-311G\*\*// MP2/6-31 IG\*\* level. Two minima have been characterized on the potential energy surface (PES): one is of DEd symmetry, analogous to the isoelectronic allene molecule, and the other

An ab initio study of the formation and
An ab initio study of the formation and structure of H2CN+·N2
✍ Tae-Kyu Ha; Minh Tho Nguyen 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 359 KB

The energy difference between the HzCN\*-N2 comples and its components, H2CN\* 2nd N2. has been ulculated PS 89 and 6-4 kcal/mol by ab initio SW calculations employing the 4-31G and 6-31G\*\* basis sets. These ~AICS agree with the previously estimated heat of formation of 7.65 kul/mol. The reaction