Synthesis and characterization of tetradentate benzophenone derivative Schiff base and properties in different lyotropic media

Abdurrahman Suhta; Seher Meral; Ayşen Alaman Ağar; Berkay Sütay; Ezequiel M. Vazquez Lopez; Ufuk Çoruh

doi:10.1080/15421406.2023.2243431

Synthesis and characterization of tetradentate benzophenone derivative Schiff base and properties in different lyotropic media

Abdurrahman Suhta^*, Seher Meral, Ayşen Alaman Ağar, Berkay Sütay, Ezequiel M. Vazquez Lopez, Ufuk Çoruh

^*Corresponding author for this work

Department of Chemistry

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

1 Citation (Scopus)

Abstract

A new Schiff base ligand of 6,6′-(1Z,1′Z)-(butane-1,4-diylbis(azanylyidene))bis (phenylmethanylylidene))bis(3-octyloxy) phenol) was synthesized and characterized using XRD and different spectroscopic analyses (FTIR, ¹H NMR, ¹³C NMR, and UV–Vis.) DFT/B3LYP/6-31G(d,p) level of theory was applied successfully to the present compound. Theoretically calculated parameters of the synthesized compound were compared with the experimentally obtained results. The optimized structure has been investigated using the same level of theory for various studies, including frontier molecular orbital analysis, molecular electrostatic potential, chemical reactivity indexes, natural bond orbital analysis, electrostatic potential, and the electrophilicity-based charge transfer with DNA bases.

Original language	English
Pages (from-to)	114-131
Number of pages	18
Journal	Molecular Crystals and Liquid Crystals
Volume	768
Issue number	2
DOIs	https://doi.org/10.1080/15421406.2023.2243431
Publication status	Published - 2024

Bibliographical note

Publisher Copyright:
© 2023 Taylor & Francis Group, LLC.

Funding

Computing resources used in this work were provided by the National Center for High Performance Computing (UHeM) under grant number 1010722021. This work was supported by Ondokuz Mayıs University Scientific Research Coordination Unit. (Project Number PYO.FEN.1908.22.006)

Funders	Funder number
Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi	1010722021
Ondokuz Mayis Üniversitesi	PYO.FEN.1908.22.006
Sheikh Bahaei National High Performance Computing Center, Isfahan University of Technology

Keywords

DFT calculations
NBO
Schiff base
spectra and structure
XRD

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10.1080/15421406.2023.2243431

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title = "Synthesis and characterization of tetradentate benzophenone derivative Schiff base and properties in different lyotropic media",

abstract = "A new Schiff base ligand of 6,6′-(1Z,1′Z)-(butane-1,4-diylbis(azanylyidene))bis (phenylmethanylylidene))bis(3-octyloxy) phenol) was synthesized and characterized using XRD and different spectroscopic analyses (FTIR, 1H NMR, 13C NMR, and UV–Vis.) DFT/B3LYP/6-31G(d,p) level of theory was applied successfully to the present compound. Theoretically calculated parameters of the synthesized compound were compared with the experimentally obtained results. The optimized structure has been investigated using the same level of theory for various studies, including frontier molecular orbital analysis, molecular electrostatic potential, chemical reactivity indexes, natural bond orbital analysis, electrostatic potential, and the electrophilicity-based charge transfer with DNA bases.",

keywords = "DFT calculations, NBO, Schiff base, spectra and structure, XRD",

author = "Abdurrahman Suhta and Seher Meral and {Alaman Ağar}, Ay{\c s}en and Berkay S{\"u}tay and {Vazquez Lopez}, {Ezequiel M.} and Ufuk {\c C}oruh",

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year = "2024",

doi = "10.1080/15421406.2023.2243431",

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volume = "768",

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T1 - Synthesis and characterization of tetradentate benzophenone derivative Schiff base and properties in different lyotropic media

AU - Suhta, Abdurrahman

AU - Meral, Seher

AU - Alaman Ağar, Ayşen

AU - Sütay, Berkay

AU - Vazquez Lopez, Ezequiel M.

AU - Çoruh, Ufuk

PY - 2024

Y1 - 2024

N2 - A new Schiff base ligand of 6,6′-(1Z,1′Z)-(butane-1,4-diylbis(azanylyidene))bis (phenylmethanylylidene))bis(3-octyloxy) phenol) was synthesized and characterized using XRD and different spectroscopic analyses (FTIR, 1H NMR, 13C NMR, and UV–Vis.) DFT/B3LYP/6-31G(d,p) level of theory was applied successfully to the present compound. Theoretically calculated parameters of the synthesized compound were compared with the experimentally obtained results. The optimized structure has been investigated using the same level of theory for various studies, including frontier molecular orbital analysis, molecular electrostatic potential, chemical reactivity indexes, natural bond orbital analysis, electrostatic potential, and the electrophilicity-based charge transfer with DNA bases.

AB - A new Schiff base ligand of 6,6′-(1Z,1′Z)-(butane-1,4-diylbis(azanylyidene))bis (phenylmethanylylidene))bis(3-octyloxy) phenol) was synthesized and characterized using XRD and different spectroscopic analyses (FTIR, 1H NMR, 13C NMR, and UV–Vis.) DFT/B3LYP/6-31G(d,p) level of theory was applied successfully to the present compound. Theoretically calculated parameters of the synthesized compound were compared with the experimentally obtained results. The optimized structure has been investigated using the same level of theory for various studies, including frontier molecular orbital analysis, molecular electrostatic potential, chemical reactivity indexes, natural bond orbital analysis, electrostatic potential, and the electrophilicity-based charge transfer with DNA bases.

KW - DFT calculations

KW - NBO

KW - Schiff base

KW - spectra and structure

KW - XRD

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U2 - 10.1080/15421406.2023.2243431

DO - 10.1080/15421406.2023.2243431

M3 - Article

AN - SCOPUS:85167510431

SN - 1542-1406

VL - 768

SP - 114

EP - 131

JO - Molecular Crystals and Liquid Crystals

JF - Molecular Crystals and Liquid Crystals

IS - 2

ER -

Synthesis and characterization of tetradentate benzophenone derivative Schiff base and properties in different lyotropic media

Abstract

Bibliographical note

Funding

Keywords

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