Electronic excitation of the 1,2,3,5-dithiadiazolyl radical. A spectroscopic and theoretical analysis

J  Campbell; D  Klapstein; P F  Bernath; W M  Davis; R T  Oakley; J D  Goddard

Electronic excitation of the 1,2,3,5-dithiadiazolyl radical. A spectroscopic and theoretical analysis

J Campbell, D Klapstein, P F Bernath, W M Davis, R T Oakley, J D Goddard

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The 1,2,3,5-dithiadiazolyl radical [HCN2S2] has a broad visible and near-infrared electronic transition spanning the 12 000-18 000 cm(-1) region. On the basis of ab initio molecular orbital calculations, the spectrum can be assigned as an allowed <(A)over tilde B-2(2)>-<(X)over tilde (2)A(2)> electronic transition. This transition corresponds to the promotion of an electron from the singly occupied molecular orbital (of a(2) symmetry) to the lowest unoccupied orbital (of b(2) symmetry); i.e., the transition has unusual pi*(S-S) to sigma*(S-S) character.

Original language	English
Pages (from-to)	4264-+
Number of pages	0
Journal	Inorganic Chemistry
Volume	35
Issue number	14
Publication status	Published - 3 Jul 1996

Keywords

ULTRAVIOLET PHOTOELECTRON
NITROGEN
REARRANGEMENT
HETEROCYCLES
CATIONS
DIMER
ESR
E=S
SE

Cite this

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title = "Electronic excitation of the 1,2,3,5-dithiadiazolyl radical. A spectroscopic and theoretical analysis",

abstract = "The 1,2,3,5-dithiadiazolyl radical [HCN2S2] has a broad visible and near-infrared electronic transition spanning the 12 000-18 000 cm(-1) region. On the basis of ab initio molecular orbital calculations, the spectrum can be assigned as an allowed <(A)over tilde B-2(2)>-<(X)over tilde (2)A(2)> electronic transition. This transition corresponds to the promotion of an electron from the singly occupied molecular orbital (of a(2) symmetry) to the lowest unoccupied orbital (of b(2) symmetry); i.e., the transition has unusual pi*(S-S) to sigma*(S-S) character.",

keywords = "ULTRAVIOLET PHOTOELECTRON, NITROGEN, REARRANGEMENT, HETEROCYCLES, CATIONS, DIMER, ESR, E=S, SE",

author = "J Campbell and D Klapstein and Bernath, {P F} and Davis, {W M} and Oakley, {R T} and Goddard, {J D}",

year = "1996",

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language = "English",

volume = "35",

pages = "4264--+",

journal = "Inorganic Chemistry",

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publisher = "American Chemical Society",

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TY - JOUR

T1 - Electronic excitation of the 1,2,3,5-dithiadiazolyl radical. A spectroscopic and theoretical analysis

AU - Campbell, J

AU - Klapstein, D

AU - Bernath, P F

AU - Davis, W M

AU - Oakley, R T

AU - Goddard, J D

PY - 1996/7/3

Y1 - 1996/7/3

N2 - The 1,2,3,5-dithiadiazolyl radical [HCN2S2] has a broad visible and near-infrared electronic transition spanning the 12 000-18 000 cm(-1) region. On the basis of ab initio molecular orbital calculations, the spectrum can be assigned as an allowed <(A)over tilde B-2(2)>-<(X)over tilde (2)A(2)> electronic transition. This transition corresponds to the promotion of an electron from the singly occupied molecular orbital (of a(2) symmetry) to the lowest unoccupied orbital (of b(2) symmetry); i.e., the transition has unusual pi*(S-S) to sigma*(S-S) character.

AB - The 1,2,3,5-dithiadiazolyl radical [HCN2S2] has a broad visible and near-infrared electronic transition spanning the 12 000-18 000 cm(-1) region. On the basis of ab initio molecular orbital calculations, the spectrum can be assigned as an allowed <(A)over tilde B-2(2)>-<(X)over tilde (2)A(2)> electronic transition. This transition corresponds to the promotion of an electron from the singly occupied molecular orbital (of a(2) symmetry) to the lowest unoccupied orbital (of b(2) symmetry); i.e., the transition has unusual pi*(S-S) to sigma*(S-S) character.

KW - ULTRAVIOLET PHOTOELECTRON

KW - NITROGEN

KW - REARRANGEMENT

KW - HETEROCYCLES

KW - CATIONS

KW - DIMER

KW - ESR

KW - E=S

KW - SE

M3 - Article

SN - 0020-1669

VL - 35

SP - 4264-+

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 14

ER -