Energy transfer processes in 1,3-bis(pyridyl) iminoisoindoline based donor–acceptor system – Synthesis, photophysics, and TD-DFT study

Selin Gümrükçü; Ramazan Katırcı; Mukaddes Özçeşmeci; Caner Ünlü; İbrahim Özçeşmeci

doi:10.1016/j.inoche.2022.110215

Energy transfer processes in 1,3-bis(pyridyl) iminoisoindoline based donor–acceptor system – Synthesis, photophysics, and TD-DFT study

Selin Gümrükçü
, Ramazan Katırcı
, Mukaddes Özçeşmeci
, Caner Ünlü
, İbrahim Özçeşmeci^*

^*Corresponding author for this work

Department of Chemistry

Istanbul Technical University
Sivas Science and Technology University

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

3 Citations (Scopus)

Abstract

Isoindoline and its derivatives perform a critical role in the development of pincer-like chemicals, metal chelates and novel chromophores. In this study, 1,3-bis(2-pyridylimino)isoindoline derivative bearing phenol unit and its zinc complex were synthesized and characterized by NMR, FTIR, UV–Vis, and mass spectroscopic methods. The electronic (chemical hardness, electronegativity, electron affinity) and optical properties of the Phenol-BPI and Phenol-BPI-Zn were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) respectively. The excitation and emission results confirmed that the phenomenon of energy transfer is carried out in the Phenol-BPI and Phenol-BPI-Zn molecules when a phenol group is added to the structure.

Original language	English
Article number	110215
Journal	Inorganic Chemistry Communications
Volume	146
DOIs	https://doi.org/10.1016/j.inoche.2022.110215
Publication status	Published - Dec 2022

Bibliographical note

Publisher Copyright:
© 2022 Elsevier B.V.

Funding

We would like to thank Istanbul Technical University Research Fund (Project Numbers: 42274 and 43057) for financial support and scholarship. The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) and some computing resources were provided by the National Center for High Performance Computing of Turkey (UHeM) under grant number (agi1bt). Selin Gümrükçü thanks TUBITAK-BIDEB for a PhD scholarship. We would like to thank Istanbul Technical University Research Fund (Project Numbers: 42274 and 43057) for financial support and scholarship. The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) and some computing resources were provided by the National Center for High Performance Computing of Turkey (UHeM) under grant number (agi1bt). Selin Gümrükçü thanks TUBITAK-BIDEB for a PhD scholarship.

Funders	Funder number
Istanbul Technical University Research Fund	42274, 43057
National Center for High Performance Computing of Turkey
TUBITAK ULAKBIM
TUBITAK-BIDEB
Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi

Keywords

1,3-Bis(2-pyridylimino)isoindoline (BPI)
Density Functional Theory (DFT)
Energy Transfer
Pincer Ligand

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10.1016/j.inoche.2022.110215

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title = "Energy transfer processes in 1,3-bis(pyridyl) iminoisoindoline based donor–acceptor system – Synthesis, photophysics, and TD-DFT study",

abstract = "Isoindoline and its derivatives perform a critical role in the development of pincer-like chemicals, metal chelates and novel chromophores. In this study, 1,3-bis(2-pyridylimino)isoindoline derivative bearing phenol unit and its zinc complex were synthesized and characterized by NMR, FTIR, UV–Vis, and mass spectroscopic methods. The electronic (chemical hardness, electronegativity, electron affinity) and optical properties of the Phenol-BPI and Phenol-BPI-Zn were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) respectively. The excitation and emission results confirmed that the phenomenon of energy transfer is carried out in the Phenol-BPI and Phenol-BPI-Zn molecules when a phenol group is added to the structure.",

keywords = "1,3-Bis(2-pyridylimino)isoindoline (BPI), Density Functional Theory (DFT), Energy Transfer, Pincer Ligand",

author = "Selin G{\"u}mr{\"u}k{\c c}{\"u} and Ramazan Katırcı and Mukaddes {\"O}z{\c c}e{\c s}meci and Caner {\"U}nl{\"u} and İbrahim {\"O}z{\c c}e{\c s}meci",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = dec,

doi = "10.1016/j.inoche.2022.110215",

language = "English",

volume = "146",

journal = "Inorganic Chemistry Communications",

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T1 - Energy transfer processes in 1,3-bis(pyridyl) iminoisoindoline based donor–acceptor system – Synthesis, photophysics, and TD-DFT study

AU - Gümrükçü, Selin

AU - Katırcı, Ramazan

AU - Özçeşmeci, Mukaddes

AU - Ünlü, Caner

AU - Özçeşmeci, İbrahim

PY - 2022/12

Y1 - 2022/12

N2 - Isoindoline and its derivatives perform a critical role in the development of pincer-like chemicals, metal chelates and novel chromophores. In this study, 1,3-bis(2-pyridylimino)isoindoline derivative bearing phenol unit and its zinc complex were synthesized and characterized by NMR, FTIR, UV–Vis, and mass spectroscopic methods. The electronic (chemical hardness, electronegativity, electron affinity) and optical properties of the Phenol-BPI and Phenol-BPI-Zn were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) respectively. The excitation and emission results confirmed that the phenomenon of energy transfer is carried out in the Phenol-BPI and Phenol-BPI-Zn molecules when a phenol group is added to the structure.

AB - Isoindoline and its derivatives perform a critical role in the development of pincer-like chemicals, metal chelates and novel chromophores. In this study, 1,3-bis(2-pyridylimino)isoindoline derivative bearing phenol unit and its zinc complex were synthesized and characterized by NMR, FTIR, UV–Vis, and mass spectroscopic methods. The electronic (chemical hardness, electronegativity, electron affinity) and optical properties of the Phenol-BPI and Phenol-BPI-Zn were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) respectively. The excitation and emission results confirmed that the phenomenon of energy transfer is carried out in the Phenol-BPI and Phenol-BPI-Zn molecules when a phenol group is added to the structure.

KW - 1,3-Bis(2-pyridylimino)isoindoline (BPI)

KW - Density Functional Theory (DFT)

KW - Energy Transfer

KW - Pincer Ligand

UR - https://www.scopus.com/pages/publications/85142327696

U2 - 10.1016/j.inoche.2022.110215

DO - 10.1016/j.inoche.2022.110215

M3 - Article

AN - SCOPUS:85142327696

SN - 1387-7003

VL - 146

JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

M1 - 110215

ER -

Energy transfer processes in 1,3-bis(pyridyl) iminoisoindoline based donor–acceptor system – Synthesis, photophysics, and TD-DFT study

Abstract

Bibliographical note

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Keywords

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