Investigation of pi-pi Interactions between TNT and (R)-Hexahelicene

Date

2020-08-01

Author

Celik Bayar, Caglar
Türker, Burhan Lemi

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

147
views

0
downloads

The detection of an energetic molecule TNT is an important issue especially in military applications and as a result many of the studies focused on this subject in the literature. In this study, except from the literature, the possible interactions between TNT and polycyclic aromatic chiral compound (R)-Hexahelicene were examined theoretically in terms of non-covalent pi-pi interactions, theoretically. It was observed that (R)-Hexahelicene had such interactions with TNT via the 2nd and 3rd six-membered rings of its exterior surface. NICS(1) aromaticity analyses, interaction energy calculations, interaction energy-NICS(1) relationships, UV-visible and electronic circular dichroism analyses and frontier molecular orbital analyses with reactivity and stability predictions were all performed to make sure that such interactions may occur between the suggested couples. A hybrid DFT functional of M06-2X was used with 6-31 + G(d,p) basis set throughout the study. It was concluded that (R)-Hexahelicene may serve as a good surface to make pi-pi interactions with TNT.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/62681

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406638.2020.1749088

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Spectroelectrochemical and Photovoltaic Characterization of a Solution-Processable n-and-p Type Dopable Pyrrole-Bearing Conjugated Polymer Baran, Derya; Balan, Abidin; Esteban, Beatriz-Meana; Neugebauer, Helmut; Sariciftci, Niyazi Serdar; Toppare, Levent Kamil (Wiley, 2010-12-15) D-A-D-type polymers are of high interest in the field of photovoltaics and electrochromism. In this study we report the synthesis and electrochemical properties of PPyBT along with its photophysical properties and photovoltaic performance. PPyBT is soluble in common organic solvents and both n- and p-type dopable, which is a desired property for conjugated polymers. During electrochemistry studies, the onset potentials of the polymer were determined as +0.2V for oxidation and -1.4V for reduction. Using thes...
Synthesis of camptothecin derivatives Duygu, Arife Neşe; Demir, Ayhan Sıtkı; Department of Chemistry (2005) This study presents synthetic studies on camptothecin, a potent antitumor agent in order to improve its stability and solubility without reducing its activity. The study consists of the modification of camptothecin at 20-OH position a new strategy for the targeted and controlled release of the drug and modification at C-7 position to overcome the stability and solubility problems of the free drug. In the first part of the study, the 20-OH functional group of camptothecin was replaced with an unsymmetrical b...
Effects of Halloysite Nanotubes on the Performance of Plasticized Poly(lactic acid)-Based Composites Erpek, Canan Esma Yeniova; ÖZKOÇ, GÜRALP; Yılmazer, Ülkü (Wiley, 2016-11-01) The objective of this study is processing and characterization of Halloysite nanotube (HNT)/poly(lactic acid) (PLA) nanocomposites. As HNT filler, a domestic source was used (ESAN HNT). The results obtained from this HNT were compared with a well-known reference HNT (Nanoclay HNT). To achieve the desired physical properties and clay dispersion, composites were compounded via direct melt mixing in a laboratory twin-screw compounder. However, the constituents were observed to be incompatible without a compati...
Reactive extrusion of poly(ethylene terephthalate)-(ethylene/methyl acrylate/glycidyl methacrylate)-organoclay nanocomposites Alyamac, Elif; Yılmazer, Ülkü (Wiley, 2007-04-01) This study was conducted to investigate the effects of component concentrations and addition order of the components on the final properties of ternary nanocomposites composed of poly(ethylene terephthalate), organoclay, and an ethylene-methyl acrylate-glycidyl methacrylate (E-MA-GMA) terpolymer acting as an impact modifier for PET. In this context, first, the optimum amount of the impact modifier was determined by melt compounding binary PET-terpolymer blends in a corotating twin-screw extruder. The amount...
A new soluble conducting polymer and its electrochromic devices YİLDİZ, UMİT HAKAN; SAHİN, ELİF; Akhmedov, IM; Tanyeli, Cihangir; Toppare, Levent Kamil (Wiley, 2006-04-01) A new polythiophene derivative was synthesized by both chemical and electrochemical oxidative polymerization of 1-(1-phenylethyl)-2,5-di(2-thienyl)-1H-pyrrole (PETPy). Of which the chemical method produces a polymer that is completely soluble in organic solvents. The structures of both the monomer and the soluble polymer were elucidated by nuclear magnetic resonance (H-1 and C-13 NMR) and Fourier transform infrared (FTIR) spectroscopy. The average molecular weight has been determined by gel permeation chrom...

Citation Formats

C. Celik Bayar and B. L. Türker, “Investigation of pi-pi Interactions between TNT and (R)-Hexahelicene,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 1266–1279, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62681.