SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE

Meryem Türkay Aytekin; Dilek Elmalı; Halil Berber; Filiz Şişman

doi:10.18038/btda.05228

EN

SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE

Abstract

N-(2,4-dichlorobenzylidene)-3-methylbenzenamine (L6) was synthesized as single crystal and characterized by FT-IR, Raman, ¹H NMR, ¹³C NMR and UV-VIS spectroscopy. The thermal stability of the title compound was also studied by thermogravimetric analysis (TGA) and differential thermal analysis (DTA) analyses. The optimized geometric parameters, conformational analysis, normal mode frequencies and corresponding vibrational assignments of L6 was theoretically examined by means of density functional theory (DFT) method using the Becke-3-Lee-Yang-Parr (B3LYP) exchange-correlation functional and the 6-311G++(d, p) basis sets. The DFT based nuclear magnetic resonance (NMR) calculations was also performed to use for assigning the ¹H and ¹³C NMR chemical shifts of L6. Reliable vibrational assignments were investigated by the potential energy distribution analysis and the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of L6 was predicted. A good consistency was obtained between the theoretically predicted structural parameters, vibrational frequencies and those obtained experimentally.

Keywords

Nitrile, Metallophthalocyanine, Cyclotetramerization, Macrocyclic

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Details

Primary Language

English

Subjects

Engineering

Journal Section

Research Article

Authors

Meryem Türkay Aytekin

Dilek Elmalı

Halil Berber This is me

Filiz Şişman This is me

Publication Date

July 14, 2016

Submission Date

April 9, 2016

Acceptance Date

-

Published in Issue

Year 2016 Volume: 17 Number: 2

DOI

https://doi.org/10.18038/btda.05228

IZ

https://izlik.org/JA23GM76WU

APA

Aytekin, M. T., Elmalı, D., Berber, H., & Şişman, F. (2016). SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering, 17(2), 357-376. https://doi.org/10.18038/btda.05228

AMA

1.Aytekin MT, Elmalı D, Berber H, Şişman F. SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE. AUJST-A. 2016;17(2):357-376. doi:10.18038/btda.05228

Chicago

Aytekin, Meryem Türkay, Dilek Elmalı, Halil Berber, and Filiz Şişman. 2016. “SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17 (2): 357-76. https://doi.org/10.18038/btda.05228.

EndNote

Aytekin MT, Elmalı D, Berber H, Şişman F (August 1, 2016) SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17 2 357–376.

IEEE

[1]M. T. Aytekin, D. Elmalı, H. Berber, and F. Şişman, “SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE”, AUJST-A, vol. 17, no. 2, pp. 357–376, Aug. 2016, doi: 10.18038/btda.05228.

ISNAD

Aytekin, Meryem Türkay - Elmalı, Dilek - Berber, Halil - Şişman, Filiz. “SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17/2 (August 1, 2016): 357-376. https://doi.org/10.18038/btda.05228.

JAMA

1.Aytekin MT, Elmalı D, Berber H, Şişman F. SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE. AUJST-A. 2016;17:357–376.

MLA

Aytekin, Meryem Türkay, et al. “SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering, vol. 17, no. 2, Aug. 2016, pp. 357-76, doi:10.18038/btda.05228.

Vancouver

1.Meryem Türkay Aytekin, Dilek Elmalı, Halil Berber, Filiz Şişman. SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE AND THEORETICAL STUDIES OF N-(2,4-DICHLOROBENZYLIDENE)-3-METHYLBENZENAMINE. AUJST-A. 2016 Aug. 1;17(2):357-76. doi:10.18038/btda.05228

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https://doi.org/10.20290/estubtdb.982660