Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole-Reference-Cited by-同舟云学术

Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole

Published:2019-10-28 Issue:15 Volume:23 Page:1681-1687
ISSN:1385-2728
Container-title:Current Organic Chemistry
language:en
Short-container-title:COC

Author:

Rafique Hummera¹,Saeed Aamer²,Perveen Fouzia³,Kausar Naghmana¹,Ashraf Zaman⁴,Akram Sadia¹,Zafar Muhammad Naveed²,Tayyab Muhammad¹,Flörke Ulrich⁵

Affiliation:

1. Department of Chemistry, University of Gujrat, Gujrat-50700, Pakistan

2. Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan

3. Research Centre for Modelling and Simulations (RCMS), NUST, H-12 Campus, Islamabad, Pakistan

4. Department of Chemistry, Allama Iqbal Open University, Islamabad, Pakistan

5. Anorganische und Analytische Chemie, Universitat Paderborn, Warburgerstr. 100, D-33098, Paderborn, Germany

Abstract

Carbazole derivatives have extensive π–conjugation due to which they are excellent organic electronics and show semiconducting properties. Carbazole-based various materials are important candidates due to their excellent redox and luminescent properties and good thermal and environmental stability, therefore, carbzole nucleus was chosen for exploring these properties. The title compound was recrystallized from a methanol solution in orthorhombic space group P 212121 with unit cell dimensions a = 9.663(2), b = 10.764(3), c =18.139(4), V= 1886.7(7) Å3, Z=4. Density functional theory (DFT) calculations have been carried out for the title compound using the 6-31G(d) basis set. The calculated results showed that the theoretically predicted geometry can well reproduce the experimentally calculated structural parameters.

Publisher

Bentham Science Publishers Ltd.

Subject

Organic Chemistry

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