✦ LIBER ✦

An ab initio molecular orbital study of the deprotonation of amines

✍ Scribed by Alan C. Hopkinson; Min H. Lien

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 831 KB
Volume: 13
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560130308

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An AB initio molecular orbital study of

An AB initio molecular orbital study of the PF2 radical

✍ J.C. Cobb; A. Hinchliffe 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 129 KB

Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.

Vinylic vs allylic deprotonation: An ab

Vinylic vs allylic deprotonation: An ab initio molecular orbital study of 2,3-dihydrooxepin and 1,3-cycloheptadiene

✍ Trevor D. Power; John F. Sebastian 📂 Article 📅 1996 🏛 Elsevier Science 🌐 French ⚖ 208 KB

The 2,3-dihydrooxepin ring opens upon deprotonation with strong base presumably through an allylic anion which is predicted to be 15 kcahmol lower in energy than the vinylic anion. Allylic deprotonation occurs with ally1 angle expansion whereas vinylic deprotonation results in vinyl angle

Conformational analysis of allylamine. A

Conformational analysis of allylamine. An ab initio molecular orbital study

✍ James Kao; Jeffrey I. Seeman 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 575 KB

The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and ecli

An ab initio molecular orbital study of

An ab initio molecular orbital study of Li2O2 and LiO2H

✍ John Peslak Jr. 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 338 KB

An ab initio molecular orbital study of

An ab initio molecular orbital study of SiH2 + F2→SiH2F2

✍ Philippe Y. Ayala; H.Bernhard Schlegel 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 459 KB

Ab initio molecular orbital study of 1-f

Ab initio molecular orbital study of 1-fluorosilatrane

✍ G. I. Csonka; P. Hencsei 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 828 KB

## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co