𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Intramolecular interaction effects and the structure of N2OS and N2O2: An Ab initio study

✍ Scribed by Charles Bock; Mendel Trachtman; Ann Schmiedekamp; Philip George; Tin S. Chin

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
877 KB
Volume
4
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

An ab initio study of O=N-N=S with full geometry optimization has been carried out to corroborate the presence of an interaction between the terminal atoms in this type of structure, which, in O=N-N=O, apparently stabilizes the cis conformer. Using the unscaled 4-31G basis set with a full set of d functions on the sulfur, there is a potential minimun at the trans but not the cis geometry. A gauche conformer with a torsional angle of 77.2' is the most stable. With N202 this basis set gives potential minima at both the cis and trans geometries, but the trans conformer is slightly more stable, contrary to experiment and the results of (7,3) basis-set calculations reported in the literature in which Gaussian lobe functions were employed. Using a (9,5) basis set there is no longer a potential minimum at the cis geometry, and a gauche structure is more stable than the cis conformer as in the case of N20S with the less-extended basis set. Force constants (harmonic and anharmonic), compliance constants, relaxed force constants, and interaction-displacement coordinates for both molecules are compared for key structural elements.

πŸ“œ SIMILAR VOLUMES

An ab initio study of the formation and
An ab initio study of the formation and structure of H2CN+Β·N2
✍ Tae-Kyu Ha; Minh Tho Nguyen πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 359 KB

The energy difference between the HzCN\*-N2 comples and its components, H2CN\* 2nd N2. has been ulculated PS 89 and 6-4 kcal/mol by ab initio SW calculations employing the 4-31G and 6-31G\*\* basis sets. These ~AICS agree with the previously estimated heat of formation of 7.65 kul/mol. The reaction

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 πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 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

An AB initio study of the electronic str
An AB initio study of the electronic structure of C2O2
✍ Nelson H.F. Beebe; John R. Sabin πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 492 KB

An ab initio LCGO MO SCF calculation using the Roothaan open-shell procedure was carried out on C202. The electronic structure and stability of the molecule is discussed.

Ab initio study of the isoelectronic ser
Ab initio study of the isoelectronic series N3βˆ’, N2O and N2F+: Predicting the bond lengths in N2F+
✍ Nancy J.S. Peters πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 240 KB

In view of the experimental determination of the NF bond length in NF: by Christe et al. (197 1) it is worthwhile to attempt to predict the NF bond length in N2 F+ , the NF bond with the largest known NF force constant. Calculations at the HF/4-3 1 G, HF/6-3 lG\* and MP2/6-3 IG\* levels were complet

Electronic and geometrical structure of
Electronic and geometrical structure of H2Bξ—ΈOξ—ΈBH2. An ab initio study
✍ Fabien Gatti; Nathalie Berthe-Gaujac; Isabelle Demachy; FranΓ§ois Volatron πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 421 KB

The structure of the diboroxane H2B-O-BH2 has been studied by means of ab initio calculations at the MP4/6-311G\*\*// MP2/6-31 IG\*\* level. Two minima have been characterized on the potential energy surface (PES): one is of DEd symmetry, analogous to the isoelectronic allene molecule, and the other