One-pot synthesis, structure, theoretical study and vibrational spectroscopy of 5-amino-4-cyano-3H-1,2-dithiole-3-thione - Details

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Abstract：

A　novel　D3T　derivative,　5-amino-4-cyano-3H-1,2-dithiole-3-thione　(compound　1)　has　been　obtained　in　one-pot　reaction.　The　crystal　is　orthorhombic,　space　group　Pbca,　with　a　=　10.3667(4)　Å,　b　=　10.8898(4)　Å,　c　=　11.4942(5)　Å,　V　=　1297.60(9)　Å3,　and　Z　=　8.　In　the　crystal,　molecules　are　firstly　self-assembled　into　a　complex　sheet　parallel　to　the　(0　0　1)　plane　containing　centrosymmetric　R24　(16)　and　R44　(24)　rings,　and　then　the　interconnection　of　molecular　sheets　through　S···S　interactions　forms　a　three-dimensional　supramolecular　assembly.　The　DFT　calculations　are　performed　for　isolated　molecule　using　the　B3LYP/6-31+G(d,p)　methods.　The　frontier　orbital　properties　of　compound　1　have　been　reported　and　discussed.　Moreover,　a　detailed　assignment　of　the　fundamental　vibrational　modes　is　proposed　on　the　basis　of　the　calculated　results.　©　2008　Elsevier　B.V.　All　rights　reserved.

Keyword：

3H-1,2-Dithiole-3-thione; DFT calculations; FTIR spectra; Molecular structure; One-pot synthesis; X-ray diffraction

Community：

[ 1 ] [Cao, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 2 ] [Zhang, H.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 3 ] [Zhang, H.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 4 ] [Lin, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 5 ] [Huang, C.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 6 ] [Chen, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 7 ] [Zhang, F.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 8 ] [Chen, J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Reprint 's Address：

[Zhang, H.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Email：

zhanghh1840@hotmail.com

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Source ：

Journal of Molecular Structure

ISSN： 0022-2860

Year： 2008

Issue： 1-3

Volume： 888

Page： 354-359

1 . 5 9 4

JCR@2008

4 . 0 0 0

JCR@2023

JCR Journal Grade：3

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SCOPUS Cited Count： 4

ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 0

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