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Volumn , Issue 24, 2009, Pages 3667-3672

Molecular iodine stabilization in an extended N⋯I-I⋯N assembly

Author keywords

Density functional calculations; Donor acceptor systems; Iodine; N,S ligands; X ray diffraction

Indexed keywords

CHLORINE COMPOUNDS; IODINE; MOLECULES; STABILIZATION; SULFUR COMPOUNDS; X RAY DIFFRACTION ANALYSIS;

EID: 68549083563     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.200900429     Document Type: Article
Times cited : (16)

References (44)
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    • Chemical name: [l,4]dithiino[2,3-b;5,6-b′]diquinoxaline; synonym: 6, 13-dithia-5, 7, 12, 14-tetraazapentacene
    • Chemical name: [l,4]dithiino[2,3-b;5,6-b′]diquinoxaline; synonym: 6, 13-dithia-5, 7, 12, 14-tetraazapentacene.
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    • Raman spectroscopy has been widely used to understand the nature of the products isolated in the solid state between donors and I2: a M. Area, M. C. Aragoni, F. A. Devillanova, A. Garau, F. Isaia, V. Lippolis, A. Mancini, G. Verani, Reactions Between Chalcogen Donors and Dihalogens/Interalogens: Typology of Products and Their Characterization by FT-Raman Spectroscopy, Bioinorg. Chem. Appl. 2006, Article 58937. DOI:10.1155/BCA/2006/58937 and references cited therein
    • 2: a) M. Area, M. C. Aragoni, F. A. Devillanova, A. Garau, F. Isaia, V. Lippolis, A. Mancini, G. Verani, "Reactions Between Chalcogen Donors and Dihalogens/Interalogens: Typology of Products and Their Characterization by FT-Raman Spectroscopy", Bioinorg. Chem. Appl. 2006, Article 58937. DOI:10.1155/BCA/2006/58937 and references cited therein.
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    • Optimized I-I bond lengths for the isolated iodine molecule in the gas phase (B3LYP functional): 2.824, 2.863, 2.716, 2.718, 2.823, 2.786 and 2.853 Å calculated with the CRENBL, LANL2DZ, LANL2DZ(d,p), LANL08(d), SBKJC, SBKJC polarized-LFK and Stuttgart RLC BSs, respectively.
    • Optimized I-I bond lengths for the isolated iodine molecule in the gas phase (B3LYP functional): 2.824, 2.863, 2.716, 2.718, 2.823, 2.786 and 2.853 Å calculated with the CRENBL, LANL2DZ, LANL2DZ(d,p), LANL08(d), SBKJC, SBKJC polarized-LFK and Stuttgart RLC BSs, respectively.
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    • 85163232677 scopus 로고    scopus 로고
    • Optimized I-I bond lengths for the isolated iodine molecule in the gas phase (mPW1PW functional): 2.777, 2.830, 2.683, 2.685, 2.789, 2.756 and 2.819 Å calculated with the CRENBL, LANL2DZ, LANL2DZ(d,p), LANL08(d), SBKJC, SBKJC polarized-LFK. and Stuttgart RLC BSs, respectively.
    • Optimized I-I bond lengths for the isolated iodine molecule in the gas phase (mPW1PW functional): 2.777, 2.830, 2.683, 2.685, 2.789, 2.756 and 2.819 Å calculated with the CRENBL, LANL2DZ, LANL2DZ(d,p), LANL08(d), SBKJC, SBKJC polarized-LFK. and Stuttgart RLC BSs, respectively.
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    • is a free Graphical User Interface for computational chemistry packages. It is available from
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    • Allouche, A.R.1


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