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

Rupa Sarkar; Debopam Sinha; Amit Maity; Kajal Krishna Rajak

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

Rupa Sarkar, Debopam Sinha, Amit Maity, Kajal Krishna Rajak

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

Abstract

The red colored mononuclear rhenium(I) complex having fac-[Re(CO)₃]⁺ moiety of general formula, [Re(CO)₃(N∩N)Cl], has been synthesized in excellent yield by reacting [Re(CO)₅Cl] with 2-(benzothiazol-2-yl) quinoline (1:1) in a boiling mixture of methanol+chloroform (3:1, v/v) under argon atmosphere. Elemental, ¹H and ¹³C 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 ³MLCT/³ILCT excited state. The emission-like transition is consistent with the strong ³MLCT/ ³ILCT character.

Original language	English
Pages (from-to)	913-924
Number of pages	12
Journal	Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
Volume	56A
Issue number	9
State	Published - 1 Sep 2017
Externally published	Yes

Keywords

Coordination chemistry
Density functional calculations
Electrochemical studies
MLCT excited state
Natural transition orbitals
Phosphorescence
Photophysical properties
Quinoline nitrogen
Rhenium

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Cite this

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title = "Rhenium(I) complex with 2-(benzothiazol-2-yl) quinoline: Synthesis, characterization, spectral properties and DFT/TDDFT investigations",

abstract = "The red colored mononuclear rhenium(I) complex having fac-[Re(CO)3]+ moiety of general formula, [Re(CO)3(N∩N)Cl], has been synthesized in excellent yield by reacting [Re(CO)5Cl] with 2-(benzothiazol-2-yl) quinoline (1:1) in a boiling mixture of methanol+chloroform (3:1, v/v) under argon atmosphere. Elemental, 1H and 13C 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 3MLCT/3ILCT excited state. The emission-like transition is consistent with the strong 3MLCT/ 3ILCT character.",

keywords = "Coordination chemistry, Density functional calculations, Electrochemical studies, MLCT excited state, Natural transition orbitals, Phosphorescence, Photophysical properties, Quinoline nitrogen, Rhenium",

author = "Rupa Sarkar and Debopam Sinha and Amit Maity and Rajak, {Kajal Krishna}",

year = "2017",

month = sep,

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language = "English",

volume = "56A",

pages = "913--924",

journal = "Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry",

issn = "0376-4710",

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Rhenium(I) complex with 2-(benzothiazol-2-yl) quinoline: Synthesis, characterization, spectral properties and DFT/TDDFT investigations. / Sarkar, Rupa; Sinha, Debopam; Maity, Amit et al.
In: Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, Vol. 56A, No. 9, 01.09.2017, p. 913-924.

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

TY - JOUR

T1 - Rhenium(I) complex with 2-(benzothiazol-2-yl) quinoline

T2 - Synthesis, characterization, spectral properties and DFT/TDDFT investigations

AU - Sarkar, Rupa

AU - Sinha, Debopam

AU - Maity, Amit

AU - Rajak, Kajal Krishna

PY - 2017/9/1

Y1 - 2017/9/1

N2 - The red colored mononuclear rhenium(I) complex having fac-[Re(CO)3]+ moiety of general formula, [Re(CO)3(N∩N)Cl], has been synthesized in excellent yield by reacting [Re(CO)5Cl] with 2-(benzothiazol-2-yl) quinoline (1:1) in a boiling mixture of methanol+chloroform (3:1, v/v) under argon atmosphere. Elemental, 1H and 13C 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 3MLCT/3ILCT excited state. The emission-like transition is consistent with the strong 3MLCT/ 3ILCT character.

AB - The red colored mononuclear rhenium(I) complex having fac-[Re(CO)3]+ moiety of general formula, [Re(CO)3(N∩N)Cl], has been synthesized in excellent yield by reacting [Re(CO)5Cl] with 2-(benzothiazol-2-yl) quinoline (1:1) in a boiling mixture of methanol+chloroform (3:1, v/v) under argon atmosphere. Elemental, 1H and 13C 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 3MLCT/3ILCT excited state. The emission-like transition is consistent with the strong 3MLCT/ 3ILCT character.

KW - Coordination chemistry

KW - Density functional calculations

KW - Electrochemical studies

KW - MLCT excited state

KW - Natural transition orbitals

KW - Phosphorescence

KW - Photophysical properties

KW - Quinoline nitrogen

KW - Rhenium

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M3 - Article

AN - SCOPUS:85029873286

SN - 0376-4710

VL - 56A

SP - 913

EP - 924

JO - Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry

JF - Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry

IS - 9

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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