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Hartree Fock instabilities in the S4N 4 2+ dication (1986)

Bénard, M. ; Laidlaw, W. G.

Springer

Theoretical chemistry accounts 70 (1986), S. 17-24

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ISSN: 1432-2234

Keywords: Instability ; Sulfur ; Nitrogen systems ; Electron-rich systems

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The HF singlet stability of the S4N 4 2+ dication is investigated. At the experimental bond length, R SN=1.545 Å, the D 4h solution is stable but at 2.00 Å a C 2v broken symmetry solution is of lower energy. Population analysis shows that C 2v solution has a nitrogen “π-hole” on one of the unique nitrogens. The sulphur π-hole (found for the anion S3N 3 − at this distance) is not a local minimum.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00531148

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Hartree Fock instabilities of sulfur-nitrogen ring systems: S2N2Presented at the Symposium on Computation and Mathematical Chemistry, Saskatoon, Canada, June 1-4, 1986 (1987)

Laidlaw, W. G. ; Bénard, M.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 8 (1987), S. 727-735

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The Hartree-Fock instablities of S2N2 are reported and compared with those of S3N3- and S4N42+. These unsaturated sulfur nitrogen planar rings are π electron rich and although the symmetry adapted HF solutions are singlet stable at the experimental bond lengths they become unstable with only a very modest increase in bond length. The broken symmetry solutions for S2N3, S3N3-, and S4N42+ are of planar C2v type with one of the nitrogens stripped of its π electrons, producing a π hole.

Additional Material: 13 Ill.