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<p>Rhenium(I) complex with 2-(benzothiazol-2-yl) quinoline: Synthesis, characterization, spectral properties and DFT/TDDFT investigations</p><p> </p>

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Title Statement <p>Rhenium(I) complex with 2-(benzothiazol-2-yl) quinoline: Synthesis, characterization, spectral properties and DFT/TDDFT investigations</p><p> </p>
 
Added Entry - Uncontrolled Name SARKAR, RUPA ; Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata 700 032, West Bengal, India
SINHA, DEBOPAM ; Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata 700 032, West Bengal, India
MAITY, AMIT ; Jadavpur University
Rajak, Kajal Krishna; Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata 700 032, West Bengal, India
Council of Scientific and Industrial Research, New Delhi, India, Science,Engineering Research Board, New Delhi, India, Department of Science and Technology, New Delhi, India, UGC, New Delhi, CAS, Department of Chemistry, Jadavpur University
 
Uncontrolled Index Term Synthetic and structural inorganic chemistry
Coordination chemistry, Density functional calculations, Phosphorescence, Photophysical properties, 3MLCT excited state, Natural transition orbitals, Electrochemical studies, Quinoline nitrogen, Rhenium
 
Summary, etc. <p style="text-align: justify;">The red colored mononuclear rhenium(I) complex having <em>fac</em>-[Re(CO)<sub>3</sub>]<sup>+</sup> moiety of general formula,<em> </em>[Re(CO)<sub>3</sub>(NÇN)Cl], has been synthesized in excellent yield by reacting [Re(CO)<sub>5</sub>Cl] with 2-(benzothiazol-2-yl) quinoline (1:1) in a boiling mixture of methanol+chloroform (3:1, <em>v/v</em>) under argon atmosphere. Elemental, <sup>1</sup>H and <sup>13</sup>C NMR analysis show the formation of the desired complex. The complex is also characterized by different spectroscopic techniques. The ground and excited-state geometries, NMR, absorption, and phosphorescence properties of the Re(I) complex are examined by DFT and TDDFT methods. The natural transition orbital and spin density difference map analysis reveals the nature of excitations. The lowest lying triplet excited state is associated with the <sup>3</sup>MLCT/<sup>3</sup>ILCT excited state. The emission-like transition is consistent with the strong <sup>3</sup>MLCT/ <sup>3</sup>ILCT character.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-12-10 12:47:21
 
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http://op.niscair.res.in/index.php/IJCA/article/view/13687
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 56, ##issue.no## 9 (2017): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/13687/40220
http://op.niscair.res.in/index.php/IJCA/article/download/13687/40247
http://op.niscair.res.in/index.php/IJCA/article/download/13687/57611
 
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