Influence of Electron Donor and Acceptor Groups (Push-Pull System) on Structure. Electronic and Optical Properties of [22] Annulene

被引：3

作者：

Atyabi, S. M. ^{[1
]}

Shamlouei, H. R. ^{[2
]}

Asgari, E. ^{[1
]}

Roozbahani, G. M. ^{[1
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Borujerd Branch, Borujerd, Iran

[2] Lorestan Univ, Dept Chem, Khorramabad, Iran

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2021年 / 15卷 / SUPPL 2期

关键词：

NLO; 22] annulene; optical properties; push-pull systems; DENSITY-FUNCTIONAL THEORY; DYES; APPROXIMATION; SENSITIZERS;

D O I：

10.1134/S1990793121100031

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

In this research, the effects of the substitutions on structure, electronic, Non-Linear Optical (NLO) and optical properties of [22] annulene was studied. Decreasing in the values of E-g as consequence of electron donor and acceptor attachment reveals the increase in their corresponding electrical conductance. It was illustrated that the structures considerably increase their polarizability and first hyperpolarizabilties. The highest first hyper-polarizability was obtained in the Ed1-[22]AN-Eac2, Ed2-[22]AN-Eac2 and Ed2-[22]AN-Eac3 cases which offers them as appropriate candidates for use in NLO materials. Finally the effects of electron donor and acceptor groups on the UV-visible absorption were explored. As the results it was illustrated that the Ed1-[22]AN-Eac2 and Ed2-[22]AN-Eac2 has more shifting in wavelength of visible absorption which is in consistency with higher NLO response of them.

引用

页码：S160 / S172

页数：13

共 41 条

[1] New photosensitizers for photodynamic therapy [J].

Abrahamse, Heidi ;

Hamblin, Michael R. .

BIOCHEMICAL JOURNAL, 2016, 473 :347-364

[2] Ozone Modification of Nanoscale Structured Titanium Dioxide Films for Dye-Sensitized Solar Cells [J].

Alekseeva, O. V. ;

Kozlov, S. S. ;

Konstantinova, M. L. ;

Shevaleevskiy, O. I. .

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 2021, 15 (01) :183-188

[3] Tuning the electronic and optical properties of [26] annulene by electron donor and acceptor groups (push-pull system) [J].

Atyabi, Seyyede Mehrangiz ;

Shamlouei, Hamid Reza ;

Roozbahani, Godarz Mohseni ;

Asgari, Elham .

BULLETIN OF MATERIALS SCIENCE, 2020, 43 (01)

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5]

Boyo A. O., 2012, Trends in Applied Sciences Research, V7, P558

[6] Fundamental aspects of property tuning in push-pull molecules [J].

Bures, Filip .

RSC ADVANCES, 2014, 4 (102) :58826-58851

[7] Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [J].

Casida, ME ;

Jamorski, C ;

Casida, KC ;

Salahub, DR .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (11) :4439-4449

[8] Sensitizer molecular structure-device efficiency relationship in dye sensitized solar cells [J].

Clifford, John N. ;

Martinez-Ferrero, Eugenia ;

Viterisi, Aurelien ;

Palomares, Emilio .

CHEMICAL SOCIETY REVIEWS, 2011, 40 (03) :1635-1646

[9] Synthesis of Binaphthyl-Based Push-Pull Chromophores with Supramolecularly Polarizable Acceptor Ends [J].

Coluccini, Carmine ;

Terraneo, Giancarlo ;

Pasini, Dario .

JOURNAL OF CHEMISTRY, 2015, 2015

[10] Switching of emissive and NLO properties in push-pull chromophores with crescent PPV-like structures [J].

Coluccini, Carmine ;

Sharma, Arvind K. ;

Caricato, Marco ;

Sironi, Angelo ;

Cariati, Elena ;

Righetto, Stefania ;

Tordin, Elisa ;

Botta, Chiara ;

Forni, Alessandra ;

Pasini, Dario .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (05) :1666-1674

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