𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comment on “ab initio quantum-chemical study of the unimolecular pyrolysis mechanisms of acetic acid”

✍ Scribed by Minh Tho Nguyen; Paul Ruelle


Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
229 KB
Volume
138
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Quantum mechanical studies of environmen
✍ A. Pullman; H. Berthod; N. Gresh 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 380 KB

## ST0 3G SCF computations are used to determine the most favorable sites of water fixation and the lability of the bindin on the dimethyiphosphata anidn. A newly circuhr region of attraction fo7 water'surrounds ach of the anionic oxygens and a number of other possible hydr-tion sites ye found wit

Secondary hydrogen-bonding effects on th
✍ J.F. Hinton; D.L. Bennett 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 235 KB

The chemical shift anisotropy and the isotropic magnetic shielding constant of the hydrogen nuclei in the (H,O),. (H20)3, (H,O), and H,O systems have been calculated using ab initio quantum-mechanical techniques. The results show that secondary hydrogen bonding has a significant effect on these two

Ab initio quantum chemical study on the
✍ Makoto Hatakeyama; Masanori Tachikawa 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 295 KB 👁 1 views

## Abstract To elucidate the mechanism of the __exceptional behavior__ of lysine for the ionization (protonation) yields in matrix‐assisted laser desorption/ionization (MALDI) observed by Nishikaze and Takayama [__Rapid Commun. Mass Spectrom.__ 2006, __20__, 376], the temperature dependences of pro

ChemInform Abstract: A Theoretical Study
✍ M. BORONAT; P. VIRUELA; A. CORMA 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 26 KB 👁 2 views

A Theoretical Study on the Mechanism of the Superacid-Catalyzed Unimolecular Isomerization of n-Alkanes and n-Alkenes. Comparison Between ab initio and Density Functional Results -(in predicting transition state properties and activation energies of branching rearrangement of 2-pentyl cation, which