On the Electronic Structure of Tetranitrogen Tetrasulfide

Turner, Almon G.; Mortimer, F. S.

doi:10.1021/ic50039a040

Cited by 41 publications

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“…(-200 kcal mol-l). Qualitatively similar results were obtained from extended Hiickel calculations (6). The latest threedimensional X-ray diffraction study (3) also supports structure 1.…”

Section: Geometrical Structuresupporting

confidence: 80%

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The Electronic Structure and Localized Molecular Orbitals in S₄N₄ by the CNDO/BW Theory

Gopinathan¹,

Whitehead²

1975

Can. J. Chem.

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The energies calculated for tetranitrogen tetrasulfide, S4N4, by the CNDO/BW theory favor a structure with coplanar nitrogen atoms and not a structure with coplanar sulfur atoms. Both structures have been proposed from experimental studies. Localized molecular orbitals are calculated for S4N4 and used to choose the appropriate Lewis structure for the molecule. The hybridization at the nitrogen and sulfur atoms is discussed. There is electron delocalization in the molecule, the S—N bond is a bent bond involving pure p-orbitals on the sulfur and nitrogen atoms and there is a pure p-bent bond between the sulfur atoms on the same side of the coplanar nitrogen atoms. There is no N—N bond in S4N4.

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“…(-200 kcal mol-l). Qualitatively similar results were obtained from extended Hiickel calculations (6). The latest threedimensional X-ray diffraction study (3) also supports structure 1.…”

Section: Geometrical Structuresupporting

confidence: 80%

“…An extended Hiickel theory study (6) of the energies of the two structures predicted structure 1 to be more stable. The same structures are here studied using SCFMO wavefunctions of the CNDOIBW theory (7).…”

Section: Introductionmentioning

confidence: 98%

The Electronic Structure and Localized Molecular Orbitals in S₄N₄ by the CNDO/BW Theory

Gopinathan¹,

Whitehead²

1975

Can. J. Chem.

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“…1 S4N4 has a cage-like structure with the 4 nitrogen atoms coplanar and with 2 sulfur atoms above the plane and 2 below. Weak S-S bonding has been postulated (10). As a result of coordination,.…”

Section: Resultsmentioning

confidence: 99%

Infrared spectra of adducts of tetrasulfur tetranitride with metal halides

Ashley¹,

Torrible²

1969

Can. J. Chem.

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“…8. A least-squares fit to these data gives the following functional form of Re (r v ' v ' ): (4) for the region sampled between 1.594 A<.r v ' v ' <.1.827 A.…”

Section: Ns(h) Compared To Ns(b)mentioning

confidence: 99%

Photodissociation of S4N4. I. 248 nm

Henshaw

Ongstad

Lawconnell

1992

The Journal of Chemical Physics

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The 248 nm photodissociation of KI: Determination of the branching ratio of K(42 P J ) doublets in the presence of Ar, H2, and N2 J. Chem. Phys. 99, 9603 (1993); 10.1063/1.465493Ultraviolet absorption cross sections for N2H4 vapor between 191-291 nm and H(2 S) quantum yield in 248 nm photodissociation at 296 K S4 N4 was photolyzed by the KrF excimer laser source at 248 nm. The excited state photofragments produced are the NS(B 211) rand NS(H 211) 1/2' NS( G 2~ -) and NS(l2~ + ) states. Single band progression fluorescence out of v' = 0 for NS (H) 1/2 and v' = 2 for NS (G,/) are observed. Franck-Condon factors have been calculated for NS(H). up to v' = 3. The electronic transition moment for the NS(H-X) transition was found to decrease slightly with increasing r. The radiative lifetime of the 0,5 band ofNS(H) 112 is determined to be 87 + 11 ns.The collisional quenching constants at 335 K for various species including N2 -(k q = 3.4 ± 0.7 X 10-10 cm 3 s -1), CF 4 (k q = 1.8 ± 0.4 X 10-10 cm 3 s -1), SF 6 (k q = 3.9 ± 0.7X 10-10 cm 3 s -1) and He (k q = 5.6 ± 2.2x 10-11 cm 3 s -1) are reported. A semiempirical calculation using a PM3 Hamiltonian was used to calculate the heats of formation of various (SN) x species. A mechanism is proposed to account for the presence of these excited states based on laser fluence, excited state time histories, spectral composition and calculated heats of formation. NS(B) is postulated to arise directly from an intermediate photolysis product which is assumed to be acyclic S3 N 3' The NS (H 211) 1/2 subband, NS( G 2~ -) and NS(l2~ + ) states are thought to be produced from a resonant interaction with the KrF line at 248 nm and vibrationally excited ground state NS. Using the 12 (D i g -A iu ) emission as an actinometer, the overall efficiency on the conversion of absorbed photons by S4N4 into NS(B 2n) is 2.6 ± 0.7%. M Sep) + N(4S) + M --+NS(a 411)~NS(b 4~ -) M --+NS(B 2IT),

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On the Electronic Structure of Tetranitrogen Tetrasulfide

Cited by 41 publications

References 0 publications

The Electronic Structure and Localized Molecular Orbitals in S₄N₄ by the CNDO/BW Theory

The Electronic Structure and Localized Molecular Orbitals in S₄N₄ by the CNDO/BW Theory

Infrared spectra of adducts of tetrasulfur tetranitride with metal halides

Photodissociation of S4N4. I. 248 nm

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On the Electronic Structure of Tetranitrogen Tetrasulfide

Cited by 41 publications

References 0 publications

The Electronic Structure and Localized Molecular Orbitals in S4N4 by the CNDO/BW Theory

The Electronic Structure and Localized Molecular Orbitals in S4N4 by the CNDO/BW Theory

Infrared spectra of adducts of tetrasulfur tetranitride with metal halides

Photodissociation of S4N4. I. 248 nm

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The Electronic Structure and Localized Molecular Orbitals in S₄N₄ by the CNDO/BW Theory

The Electronic Structure and Localized Molecular Orbitals in S₄N₄ by the CNDO/BW Theory