𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An MC SCF study of the nucleophilic addition of OH− to ethene and formaldehyde

✍ Scribed by Fernando Bernardi; Massimo Olivucci; Gabriella Poggi; Michael A. Robb; Glauco Tonachini

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
295 KB
Volume
144
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

MC SCF computations on the nucleophilic addition of OH-to ethene and formaldehyde are presented. The active orbital space in the MC SCF computation is chosen in such a way that the OH lone pair can be represented by two different spatial orbitals so that the two lone-pair electrons can either be spin coupled together as a conventional lone pair, or one of the lone-pair electrons can be spin coupled to one of the c orbitals of the double bond. This removes the implicit constraint (present in an SCF computation) that the reaction must involve a heterolytic charge transfer. The energetics and geometries at the MC SCF level are quite different from SCF theory.

📜 SIMILAR VOLUMES

An ab initio SCF MO study of the molecul
An ab initio SCF MO study of the molecular structure and properties of the hydrogen-bonded dimers of ethyne and ethene with HF and HCl
✍ Alan Hinchliffe 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 175 KB

Large-scale f-lussn~ orbxd SCT MO calculations xe prc.cntcd for rhc t11lc molcculc> C&xd.ncd rqudlbrmm bcomc-LIICS, hydrogen-bond dlssoclarron encrg~cs. and on~vlccrron propcrncs are gwcn LO supplement c\pcnmcnml dam ior C2H: HCI Chanbcs oi clecrron dlsrnburlon on cornpIe\ torm~non arc dlscusscd rn

NMR and EPR studies of the reaction of n
NMR and EPR studies of the reaction of nucleophilic addition of (bi)sulfite to the nitrone spin trap DMPO
✍ Dmitrii I. Potapenko; Elena G. Bagryanskaya; Vladimir V. Reznikov; Thomas L. Cla 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 263 KB

## Abstract The reaction of the nitrone spin trap 5,5‐dimethylpyrroline‐__N__‐oxide (DMPO) with sodium (bi)sulfite in aqueous solutions was investigated using NMR and EPR techniques. Reversible nucleophilic addition of (bi)sulfite anions to the double bond of DMPO was observed, resulting in the for