Inorganic Chemistry

, volume 36 , issue 21 , pages 4772-4777

Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals: Preparation and X-ray Structure of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-dithiadiazepine

V. Chandrasekhar ¹

Tristram Chivers ¹

Masood Parvez ¹

Ignacio Vargas-Baca ¹

Tom Ziegler ¹

Hide authors affiliations Show authors affiliations: 1 affiliation

Department of Chemistry, The University of Calgary, 2500 University Dr. N.W., Calgary, Alberta, Canada T2N 1N4 |

Publication type: Journal Article

Publication date: 1997-10-01

American Chemical Society (ACS)

Inorganic Chemistry

scimago Q1

wos Q1

SJR: 0.958

CiteScore: 7.4

Impact factor: 4.7

ISSN: 00201669, 1520510X

DOI: 10.1021/ic970230n

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PubMed ID: 11670155

Inorganic Chemistry

Physical and Theoretical Chemistry

Abstract

1,4,5,7-Dithiadiazepinyl radicals and their selenium analogs have been studied by density functional theory calculations. Compared to 1,2,3,5-dithiadiazolyls, this novel family of 9 π-electron radicals is predicted to have low disproportionation and dimerization energies, properties that are advantageous for the preparation of molecular conductors. The radical [CH3C6H3S2N2C(C6H4CH3-4)]• (5a) was generated in solution by the cyclocondensation reaction of CH3C6H3(SCl)2 with 4-CH3C6H4CN2(SiMe3)3 followed by treatment with PhSeCl. The ESR spectrum of 5a consists of a slightly asymmetric quintet (g = 2.0070 and AN(iso) = 4.9 G). The N-(trimethylsilyl)-substituted was characterized by X-ray crystallography: monoclinic, P21/a, a = 12.585(3) Å, b = 12.211(2) Å, c = 14.003(2) Å, β = 101.86(2)°, V = 2106.0(7) Å3, and Z = 4. Polycyclocondensation reactions and thermal instability toward elimination of nitriles hamper the isolation of pure samples of the radicals.

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Chandrasekhar V. et al. Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals: Preparation and X-ray Structure of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-dithiadiazepine // Inorganic Chemistry. 1997. Vol. 36. No. 21. pp. 4772-4777.

GOST all authors (up to 50) Copy

Chandrasekhar V., Chivers T., Parvez M., Vargas-Baca I., Ziegler T. Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals: Preparation and X-ray Structure of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-dithiadiazepine // Inorganic Chemistry. 1997. Vol. 36. No. 21. pp. 4772-4777.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/ic970230n

UR - https://doi.org/10.1021/ic970230n

TI - Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals: Preparation and X-ray Structure of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-dithiadiazepine

T2 - Inorganic Chemistry

AU - Chandrasekhar, V.

AU - Chivers, Tristram

AU - Parvez, Masood

AU - Vargas-Baca, Ignacio

AU - Ziegler, Tom

PY - 1997

DA - 1997/10/01

PB - American Chemical Society (ACS)

SP - 4772-4777

IS - 21

VL - 36

PMID - 11670155

SN - 0020-1669

SN - 1520-510X

ER -

BibTex |

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BibTex (up to 50 authors) Copy

@article{1997_Chandrasekhar,

author = {V. Chandrasekhar and Tristram Chivers and Masood Parvez and Ignacio Vargas-Baca and Tom Ziegler},

title = {Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals: Preparation and X-ray Structure of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-dithiadiazepine},

journal = {Inorganic Chemistry},

year = {1997},

volume = {36},

publisher = {American Chemical Society (ACS)},

month = {oct},

url = {https://doi.org/10.1021/ic970230n},

number = {21},

pages = {4772--4777},

doi = {10.1021/ic970230n}

}

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Chandrasekhar, V., et al. “Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals: Preparation and X-ray Structure of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-dithiadiazepine.” Inorganic Chemistry, vol. 36, no. 21, Oct. 1997, pp. 4772-4777. https://doi.org/10.1021/ic970230n.

Publisher

American Chemical Society (ACS)

Journal

Inorganic Chemistry

scimago Q1

wos Q1

SJR

0.958

CiteScore

7.4

Impact factor

4.7

ISSN

00201669 (Print)

1520510X (Electronic)