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

Meryem Türkay AYTEKİN; Dilek ELMALI; Halil BERBER; Filiz ŞİŞMAN

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

Makale detayları

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

Yazarlar:

Meryem Türkay AYTEKİN | Dilek ELMALI | Halil BERBER | Filiz ŞİŞMAN

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 2, pp.357-376

Belge Tipi:

Makale

Yayın Tarihi:

7/2016

Belge Dili:

İngilizce

Document ID (Org No.):

2000417252

pISSN:

2667-4211

DOI:

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

Özet:

 

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.

Makale detayları

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

Yazarlar: Meryem Türkay AYTEKİN | Dilek ELMALI | Halil BERBER | Filiz ŞİŞMAN

Yayıncı: Eskisehir Technical University

Ana Başlıklar: Uygulamalı fizik

Dergi: Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 2, pp.357-376

Belge Tipi: Makale

Yayın Tarihi: 7/2016

Belge Dili: İngilizce

Document ID (Org No.): 2000417252

pISSN: 2667-4211

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

Sayı

Yazarlar:

Meryem Türkay AYTEKİN | Dilek ELMALI | Halil BERBER | Filiz ŞİŞMAN

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 2, pp.357-376

Belge Tipi:

Makale

Yayın Tarihi:

7/2016

Belge Dili:

İngilizce

Document ID (Org No.):

2000417252

pISSN:

2667-4211

DOI:

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