✦ LIBER ✦

A Computational Study on the Mechanism and Kinetics of the Pyrolysis of 2-Nitrophenyl Azide

✍ Scribed by Rauhut, Guntram; Eckert, Frank

Book ID: 127060873
Publisher: American Chemical Society
Year: 1999
Tongue: English
Weight: 118 KB
Volume: 103
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp991181y

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A computational study on the mechanism a

A computational study on the mechanism and the kinetics of urethane formation

✍ Mustafa Çoban; F. Aylin S. Konuklar 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 989 KB

The reaction of n-butanol with several aromatic diisocyanates -2,4 toluene diisocyanate (2,4 TDI), 2,6 toluene diisocyanate (2,6 TDI), 2,4 0 dibenzyl diisocyanate (2,4 0 DBDI), 4,4 0 stilbene diisocyanate, (4,4 0 SBDI), m-phenylene diisocyanate (m-PDI), and p-phenylene diisocyanate (p-PDI) -resultin

Theoretical study on the pyrolysis mecha

Theoretical study on the pyrolysis mechanism and kinetics of β-hydroxyketones

✍ Wenlin Feng; Yan Wang; Shaowen Zhang 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 150 KB 👁 1 views

The mechanism and kinetics for the decomposition of ␤-hydroxypropaldehyde, primary and secondary ␤-hydroxyketones, were studied by using ab initio RHFr6-31G and RHFr6-31G\* methods. The activation barriers of these reactions were refined to be 39.57, 40.10, and 36.80 kcal mol y1 at the MP2rrRHFr6-31

Computational Study on the Kinetics and

Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction

✍ Zavala-Oseguera, Claudia; Galano, Annia; Merino, Gabriel 📂 Article 📅 2014 🏛 American Chemical Society 🌐 English ⚖ 839 KB

Kinetics and mechanism of the pyrolysis

Kinetics and mechanism of the pyrolysis of allyltrimethylsilane

✍ Barton, T. J.; Burns, S. A.; Davidson, I. M. T.; Ijadi-Maghsoodi, S.; Wood, I. T 📂 Article 📅 1984 🏛 American Chemical Society 🌐 English ⚖ 656 KB

Kinetics and mechanism for the CH2O + NO

Kinetics and mechanism for the CH2O + NO2 reaction: A computational study

✍ Z. F. Xu; M. C. Lin 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB 👁 1 views

## Abstract The reactants, products, and transition states of the CH~2~O + NO~2~ reaction on the ground electronic potential energy surface have been searched at both B3LYP/6−311+G(d,p) and MPW1PW91/6−311+G(3df,2p) levels of theory. The forward and reverse barriers are further improved by a modifie

Theoretical study of the mechanism for t

Theoretical study of the mechanism for the gas-phase pyrolysis kinetics of 2-methylbenzyl chloride

✍ Edgar Marquez; Jose R. Mora; Tania Cordova; Gabriel Chuchani 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 432 KB 👁 1 views

## Abstract The study of the kinetics and mechanism of dehydrochlorination reaction of 2‐methyl benzyl chloride in the gas phase was carried out by means of electronic structure calculations using ab initio Móller‐Plesset MP2/6‐31G(d,p), and Density Functional Theory (DFT) methods: B3LYP/6‐31G(d,p)