Year 2016, Volume 17, Issue 2, Pages 357 - 376 2016-07-14

Türkay AYTEKİN1, *, Dilek ELMALI2 , Halil BERBER2, Filiz ŞİŞMAN2
Synthesis, characterization, crystal structure and theoretical studies of N-(2,4-dichlorobenzylidene)-3-methylbenzenamine

Meryem Türkay Aytekin [1] , Dilek Elmalı [2] , Halil Berber [3] , Filiz Şişman [4]

701 608

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.
Nitrile, Metallophthalocyanine, Cyclotetramerization, Macrocyclic
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Journal Section Articles
Authors

Author: Meryem Türkay Aytekin

Author: Dilek Elmalı

Author: Halil Berber

Author: Filiz Şişman

Dates

Publication Date: July 14, 2016

Bibtex @ { aubtda257968, journal = {ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY A - Applied Sciences and Engineering}, issn = {1302-3160}, eissn = {2146-0205}, address = {Eskişehir Teknik Üniversitesi}, year = {2016}, pages = {357 - 376}, doi = {10.18038/btda.05228}, title = {Synthesis, characterization, crystal structure and theoretical studies of N-(2,4-dichlorobenzylidene)-3-methylbenzenamine}, key = {cite}, author = {Aytekin, Meryem Türkay and Elmalı, Dilek and Berber, Halil and Şişman, Filiz} }
APA Aytekin, M , 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. DOI: 10.18038/btda.05228
MLA Aytekin, M , Elmalı, D , Berber, H , Şişman, F . "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 (2016): 357-376 <http://dergipark.org.tr/aubtda/article/257968>
Chicago Aytekin, M , Elmalı, D , Berber, H , Şişman, F . "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 (2016): 357-376
RIS TY - JOUR T1 - Synthesis, characterization, crystal structure and theoretical studies of N-(2,4-dichlorobenzylidene)-3-methylbenzenamine AU - Meryem Türkay Aytekin , Dilek Elmalı , Halil Berber , Filiz Şişman Y1 - 2016 PY - 2016 N1 - doi: 10.18038/btda.05228 DO - 10.18038/btda.05228 T2 - ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY A - Applied Sciences and Engineering JF - Journal JO - JOR SP - 357 EP - 376 VL - 17 IS - 2 SN - 1302-3160-2146-0205 M3 - doi: 10.18038/btda.05228 UR - https://doi.org/10.18038/btda.05228 Y2 - 2019 ER -
EndNote %0 ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY A - Applied Sciences and Engineering Synthesis, characterization, crystal structure and theoretical studies of N-(2,4-dichlorobenzylidene)-3-methylbenzenamine %A Meryem Türkay Aytekin , Dilek Elmalı , Halil Berber , Filiz Şişman %T Synthesis, characterization, crystal structure and theoretical studies of N-(2,4-dichlorobenzylidene)-3-methylbenzenamine %D 2016 %J ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY A - Applied Sciences and Engineering %P 1302-3160-2146-0205 %V 17 %N 2 %R doi: 10.18038/btda.05228 %U 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 (July 2016): 357-376. https://doi.org/10.18038/btda.05228
AMA Aytekin M , 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.
Vancouver Aytekin M , Elmalı D , Berber H , Şişman F . 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. 2016; 17(2): 376-357.