Optical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moieties

İdris Sorar; İbrahim Özçeşmeci; Ramazan Katırcı; Ahmet Gül

doi:10.1016/j.molstruc.2020.128132

Optical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moieties

İdris Sorar^*, İbrahim Özçeşmeci, Ramazan Katırcı, Ahmet Gül

^*Corresponding author for this work

Department of Chemistry

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

2 Citations (Scopus)

Abstract

Metallophthalocyanines (M = zinc (II) and cobalt (II)) containing four 4-pyridyloxy -terminal groups were prepared by cyclotetramerization of 4-(4-pyridyloxy)phthalonitrile. The optimized geometry, electronic properties (chemical hardness, electron affinity, electronegativity), linear and nonlinear optical features of the phthalocyanine derivatives were investigated using density functional theory (DFT). The energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were calculated. The excitation features of electrons in the ultraviolet–visible (UV) region were computed with time-dependent density functional theory (TD-DFT). Thin films of these metallophthalocyanines which have low solubility in organic solvents have been prepared by spin coating after solution preparation by both magnetic stirring and ultrasonic treatment. Results showed that ultrasonic treatment increased the solubility of the compounds and better thin films were obtained.

Original language	English
Article number	128132
Journal	Journal of Molecular Structure
Volume	1212
DOIs	https://doi.org/10.1016/j.molstruc.2020.128132
Publication status	Published - 15 Jul 2020

Bibliographical note

Publisher Copyright:
© 2020 Elsevier B.V.

Funding

This work was supported by the Research Fund of the Istanbul Technical University. The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). AG thanks Turkish Academy of Sciences (TUBA) for partial support. This work was supported by the Research Fund of the Istanbul Technical University . The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). AG thanks Turkish Academy of Sciences (TUBA) for partial support.

Funders	Funder number
TUBA
Türkiye Bilimler Akademisi
Istanbul Teknik Üniversitesi

Keywords

Computational study
Low solubility
Metallophthalocyanine
Morphological properties
Optical properties
Thin films

Access to Document

10.1016/j.molstruc.2020.128132

Cite this

@article{87a9c60cbb474ce8a94bcb02123bd524,

title = "Optical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moieties",

abstract = "Metallophthalocyanines (M = zinc (II) and cobalt (II)) containing four 4-pyridyloxy -terminal groups were prepared by cyclotetramerization of 4-(4-pyridyloxy)phthalonitrile. The optimized geometry, electronic properties (chemical hardness, electron affinity, electronegativity), linear and nonlinear optical features of the phthalocyanine derivatives were investigated using density functional theory (DFT). The energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were calculated. The excitation features of electrons in the ultraviolet–visible (UV) region were computed with time-dependent density functional theory (TD-DFT). Thin films of these metallophthalocyanines which have low solubility in organic solvents have been prepared by spin coating after solution preparation by both magnetic stirring and ultrasonic treatment. Results showed that ultrasonic treatment increased the solubility of the compounds and better thin films were obtained.",

keywords = "Computational study, Low solubility, Metallophthalocyanine, Morphological properties, Optical properties, Thin films",

author = "İdris Sorar and İbrahim {\"O}z{\c c}e{\c s}meci and Ramazan Katırcı and Ahmet G{\"u}l",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = jul,

day = "15",

doi = "10.1016/j.molstruc.2020.128132",

language = "English",

volume = "1212",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Optical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moieties

AU - Sorar, İdris

AU - Özçeşmeci, İbrahim

AU - Katırcı, Ramazan

AU - Gül, Ahmet

PY - 2020/7/15

Y1 - 2020/7/15

N2 - Metallophthalocyanines (M = zinc (II) and cobalt (II)) containing four 4-pyridyloxy -terminal groups were prepared by cyclotetramerization of 4-(4-pyridyloxy)phthalonitrile. The optimized geometry, electronic properties (chemical hardness, electron affinity, electronegativity), linear and nonlinear optical features of the phthalocyanine derivatives were investigated using density functional theory (DFT). The energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were calculated. The excitation features of electrons in the ultraviolet–visible (UV) region were computed with time-dependent density functional theory (TD-DFT). Thin films of these metallophthalocyanines which have low solubility in organic solvents have been prepared by spin coating after solution preparation by both magnetic stirring and ultrasonic treatment. Results showed that ultrasonic treatment increased the solubility of the compounds and better thin films were obtained.

AB - Metallophthalocyanines (M = zinc (II) and cobalt (II)) containing four 4-pyridyloxy -terminal groups were prepared by cyclotetramerization of 4-(4-pyridyloxy)phthalonitrile. The optimized geometry, electronic properties (chemical hardness, electron affinity, electronegativity), linear and nonlinear optical features of the phthalocyanine derivatives were investigated using density functional theory (DFT). The energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were calculated. The excitation features of electrons in the ultraviolet–visible (UV) region were computed with time-dependent density functional theory (TD-DFT). Thin films of these metallophthalocyanines which have low solubility in organic solvents have been prepared by spin coating after solution preparation by both magnetic stirring and ultrasonic treatment. Results showed that ultrasonic treatment increased the solubility of the compounds and better thin films were obtained.

KW - Computational study

KW - Low solubility

KW - Metallophthalocyanine

KW - Morphological properties

KW - Optical properties

KW - Thin films

UR - http://www.scopus.com/inward/record.url?scp=85082727497&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2020.128132

DO - 10.1016/j.molstruc.2020.128132

M3 - Article

AN - SCOPUS:85082727497

SN - 0022-2860

VL - 1212

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

M1 - 128132

ER -

Optical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moieties

Abstract

Bibliographical note

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this