The extraordinary electronic structure of N2S2

J  Gerratt; S J  McNicholas; P B  Karadakov; M  Sironi; M  Raimondi; D L  Cooper

The extraordinary electronic structure of N2S2

J Gerratt, S J McNicholas, P B Karadakov, M Sironi, M Raimondi, D L Cooper

Chemistry

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

Abstract

The electronic structure and bonding of the N2S2 molecule are studied by the spin-coupled valence bond method. Unusual features are revealed which clarify much of the hitherto puzzling properties of this molecule, leading ultimately to a simple Lewis structure: The two N atoms of the N2S2 ring bear a substantial negative charge, and the two S atoms, a complementary positive charge. There are four single N-S sigma bonds and two lone pairs of pi electrons, one pair centered about each N atom. Two further pi electrons, one from each of the S atoms, are directly coupled to each other across the ring, giving the molecule the overall character of the (SN)(x) polymer.

Original language	English
Pages (from-to)	6472-6476
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	118
Issue number	27
Publication status	Published - 10 Jul 1996

Keywords

PHOTOELECTRON-SPECTRUM
SULFUR-NITROGEN
S2N2
ABINITIO
STATES
(SN)X
MOLECULES

Cite this

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title = "The extraordinary electronic structure of N2S2",

abstract = "The electronic structure and bonding of the N2S2 molecule are studied by the spin-coupled valence bond method. Unusual features are revealed which clarify much of the hitherto puzzling properties of this molecule, leading ultimately to a simple Lewis structure: The two N atoms of the N2S2 ring bear a substantial negative charge, and the two S atoms, a complementary positive charge. There are four single N-S sigma bonds and two lone pairs of pi electrons, one pair centered about each N atom. Two further pi electrons, one from each of the S atoms, are directly coupled to each other across the ring, giving the molecule the overall character of the (SN)(x) polymer.",

keywords = "PHOTOELECTRON-SPECTRUM, SULFUR-NITROGEN, S2N2, ABINITIO, STATES, (SN)X, MOLECULES",

author = "J Gerratt and McNicholas, {S J} and Karadakov, {P B} and M Sironi and M Raimondi and Cooper, {D L}",

year = "1996",

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language = "English",

volume = "118",

pages = "6472--6476",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

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TY - JOUR

T1 - The extraordinary electronic structure of N2S2

AU - Gerratt, J

AU - McNicholas, S J

AU - Karadakov, P B

AU - Sironi, M

AU - Raimondi, M

AU - Cooper, D L

PY - 1996/7/10

Y1 - 1996/7/10

N2 - The electronic structure and bonding of the N2S2 molecule are studied by the spin-coupled valence bond method. Unusual features are revealed which clarify much of the hitherto puzzling properties of this molecule, leading ultimately to a simple Lewis structure: The two N atoms of the N2S2 ring bear a substantial negative charge, and the two S atoms, a complementary positive charge. There are four single N-S sigma bonds and two lone pairs of pi electrons, one pair centered about each N atom. Two further pi electrons, one from each of the S atoms, are directly coupled to each other across the ring, giving the molecule the overall character of the (SN)(x) polymer.

AB - The electronic structure and bonding of the N2S2 molecule are studied by the spin-coupled valence bond method. Unusual features are revealed which clarify much of the hitherto puzzling properties of this molecule, leading ultimately to a simple Lewis structure: The two N atoms of the N2S2 ring bear a substantial negative charge, and the two S atoms, a complementary positive charge. There are four single N-S sigma bonds and two lone pairs of pi electrons, one pair centered about each N atom. Two further pi electrons, one from each of the S atoms, are directly coupled to each other across the ring, giving the molecule the overall character of the (SN)(x) polymer.

KW - PHOTOELECTRON-SPECTRUM

KW - SULFUR-NITROGEN

KW - S2N2

KW - ABINITIO

KW - STATES

KW - (SN)X

KW - MOLECULES

M3 - Article

SN - 0002-7863

VL - 118

SP - 6472

EP - 6476

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 27

ER -