✦ LIBER ✦

CNDO/2 study of the mechanism and kinetics of the CIS-trans isomerization of N2F2(g) using the activated-complex theory

✍ Scribed by Z. Slanina

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 433 KB
Volume: 50
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80356-4

No coin nor oath required. For personal study only.

✦ Synopsis

Complete optimization of the molecular geometry of NzF2 confirmed the two previously assumed activated complexes (AC's) for the title reaction. The contributions of both AC's were precisely weighed up in terms of the activated-complex theory. The possibdity of an autocatalysed chain mechanism is discussed because of the disagreement of theoretical and experimental tif$ and AS$ values. * Pat XI in the series Calculations of Absolute Values of Equilibrium and Rate Constants; Part X. ref. [ 131.

📜 SIMILAR VOLUMES

ChemInform Abstract: Dinitrogen Difluori

ChemInform Abstract: Dinitrogen Difluoride Chemistry. Improved Syntheses of cis- and trans-N2F2, Synthesis and Characterization of N2F+Sn2F9-, Ordered Crystal Structure of N2F+Sb2F11-, High-Level Electronic Structure Calculations of cis-N2F2, trans-N2F2, F2N=N, and N2F+, and Mechanism of the trans—cis Isomerization of N2F2.

✍ Karl O. Christe; David A. Dixon; Daniel J. Grant; Ralf Haiges; Fook S. Tham; Ash 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 31 KB 👁 2 views

Ab Initio Studies of the [AX]2 Spin Syst

Ab Initio Studies of the [AX]2 Spin Systems of cis- and trans-N2F2

✍ Michał Jaszuński; Trygve Helgaker; Kenneth Ruud 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 394 KB 👁 2 views

Ab initio calculations of all indirect spin-spin coupling constants in the cis and tvans isomers of N,F, are discussed. The accuracy of the theoretical results is estimated and their values are compared with recent experimental data. Ab initio calculated values can be helpful in the analysis of the

The kinetics of the gas-phase thermal is

The kinetics of the gas-phase thermal isomerization and decomposition of Trans- and Cis-1,2-Bis(trifluoromethyl)-1,2,3,3-tetrafluorocyclopropane

✍ Juan C. Ferrero; Eduardo H. Staricco 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 437 KB 👁 1 views

## Abstract The kinetics of the gas‐phase thermal isomerization between __trans__‐ and __cis__‐1,2‐bis(trifluoromethyl)‐1,2,3,3‐tetrafluorocyclopropane as well as their decomposition to __trans__‐ and __cis__‐perfluoro‐2‐butene, respectively, and CF~2~, was studied in the temperature range of 473–5

The 15N-isotopomers of cis- and trans-di

The 15N-isotopomers of cis- and trans-difluorodiazine; A 19F NMR investigation of the two [AX]2 spin systems of 15N2F2

✍ F. Aubke; G. Hägele; H. Willner 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 344 KB 👁 1 views

## Abstract The decomposition of ^15^N~3~F at −20°C leads to __cis__‐ and __trans__‐^15^N~2~F~2~. The corresponding ^19^F NMR spectra were analysed as [AX]~2~ systems. ^19^F, ^15^N and ^14^N NMR spectra were simulated using the novel PC program systems DSYMPCD, DCYMPCD and WIN‐DAISY running under W

Comparative Study of Methods for the Ide

Comparative Study of Methods for the Identification of Cis- and Trans-Isomers of the Octahedral Complex Ion [CoEn2(NCS)2]+

✍ J. J. A. Hartmann; G. P. van der Kelen 📂 Article 📅 2010 🏛 Wiley (John Wiley & Sons) ⚖ 525 KB

Kinetics and mechanism of the addition o

Kinetics and mechanism of the addition of trichloromethyl radicals to chloroethylenes. The addition to CIS-C2Cl2H2, trans-C2Cl2H2, and C2Cl3H

✍ A. Horowitz; G. Baruch 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 899 KB

The addition reactions of CC13 radicals with cis-CzClzHz, trans-CzClzHz, and CzC13H in liquid cyclohexane-CC14 mixtures were studied between 323 and 448 K. The Arrhenius parameters of these reactions were competitively determined versus H-atom transfer from cyclohexane and addition to C2C14. The pre