✦ LIBER ✦

An investigation of the relative stabilities of the isomers of CF2N2: Comparison of ab initio and MNDO calculations

✍ Scribed by Christopher Glidewell; Derek Higgins; Colin Thomson

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 646 KB
Volume: 8
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540080814

No coin nor oath required. For personal study only.

✦ Synopsis

A b initio SCF calculations at the HF/3-21G level and semi-empirical MNDO calculations have been used to locate the stationary points on the CFzNz energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 k J higher in energy at the SCF level. There are significant differences between the ab initio and MNDO results for the ordering of some of the isomers. Frequency calculations give results in good agreement with the limited experimental data on these molecules.

📜 SIMILAR VOLUMES

An ab initio study of the relative stabi

An ab initio study of the relative stabilities of the isomers of CH2N2 and SiH2N2

✍ Colin Thomson; Christopher Glidewell 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 645 KB

A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of th

Ab Initio investigation of the structure

Ab Initio investigation of the structures and stabilities of CH2N2, CHFN2, and CF2N2 isomers: Important consequences of MP2 optimizations

✍ Alexander I. Boldyrev; Paul v. R. Schleyer; D. Higgins; Colin Thomson; Sofia S. 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 903 KB

A b initio calculations of the potential energy surfaces of CHzNz, CHFNz, and CFzNz at MP4SDTQ/6-31G\*// MP2(fu11)/6-31G\* reveal several surprising features. While diazomethane is more stable than diazirine, only the three-membered ring forms of the fluorine-substituted isomers are known experiment

Ab initio calculation of the heats of fo

Ab initio calculation of the heats of formation of CF3OH and CF2O

✍ J.A. Montgomery Jr.; H.H. Michels; J.S. Francisco 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 474 KB

The heats of formation of the trifluoromethanol (CFrOH) and carbonic difluoride (CFrO) molecules are calculated with theoretical methods of demonstrated high accuracy. The results are used to assess the accuracy of the reported value of the heat of formation of CF,O and to provide an accurate estima

Optimized structures and relative stabil

Optimized structures and relative stabilities of the isomers of (CO2)2n+1 (1 ⩽ n ⩽6) from AM1 calculations

✍ Nicholas Bodor; Ming-Ju Huang 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 274 KB

An ab Initio Calculation of the Rovibron

An ab Initio Calculation of the Rovibronic Energies of the Ch+2 Molecule

✍ P. Jensen; M. Brumm; W.P. Kraemer; P.R. Bunker 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 557 KB

In a previous paper (W. P. Kraemer, P. Jensen, and P. R. Bunker, Can. J. Phys. 72, 871-878, 1994) we reported the results of an ab initio calculation of the vibronic (i.e., \(N=0\) ) energy levels of the \(\mathrm{CH}_{2}^{+}\)molecular ion in both the \(\dot{X}^{2} A_{1}\) and \(\tilde{A}^{2} B_{1}

The stability of PN and (PN)3. Ab initio

The stability of PN and (PN)3. Ab initio calculations and matrix infrared investigations

✍ Reinhart Ahlrichs; Michael Bär; Harald S. Plitt; Hansgeorg Schnöckel 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 468 KB

A new method of generating the high-temperature molecule PN is described. Previous results for the decomposition of PN into Pz and N2 as well as for the formation and properties of (PN) 3 are confirmed. The reaction energy ER for the reaction fPz+ iN,\*PN is determined from extended CPF calculations