Experimental and Theoretical Investigations of Three-Ring Ester/Azomethine Materials

被引:6
作者
Alamro, Fowzia S. [1 ]
Al-Kadhi, Nada S. [1 ]
Gomha, Sobhi M. [2 ,3 ]
Popoola, Saheed A. [2 ]
Khushaim, Muna S. [4 ,5 ]
Alhaddad, Omaima A. [6 ]
Ahmed, Hoda A. [3 ,7 ]
机构
[1] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Chem, POB 84428, Riyadh 11671, Saudi Arabia
[2] Islamic Univ Madinah, Fac Sci, Chem Dept, Madinah 42351, Saudi Arabia
[3] Cairo Univ, Fac Sci, Dept Chem, Cairo 12613, Egypt
[4] Taibah Univ, Fac Sci, Dept Phys, POB 30002, Al Madina 41447, Saudi Arabia
[5] Taibah Univ, Nanotechonolgy Ctr, POB 30002, Al Madina 41447, Saudi Arabia
[6] Taibah Univ, Coll Sci, Chem Dept, Madina Monawara 30002, Saudi Arabia
[7] Taibah Univ, Coll Sci, Chem Dept, Yanbu 30799, Saudi Arabia
关键词
imine derivatives; thermal parameters; mesomorphic properties; conformational analysis; DFT; SCHIFF-BASE; DERIVATIVES; BEHAVIOR; ISATIN; PHASE; ACIDS;
D O I
10.3390/ma15062312
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
New three-ring ester/azomethine homologues series, (E)-4-((4-hydroxybenzylidene)amino)phenyl 4-(alkoxy)benzoate In, were prepared and their properties were investigated experimentally and theoretically. FT-IR, NMR, and elemental analyses were used to confirm the chemical structures of the synthesized compounds. The mesomorphic activities of the planned homologues were evaluated using differential scanning calorimetry (DSC) and polarized optical microscopy. All of the homologous examined were found to have non-mesomorphic properties. Theoretical calculations using the density functional theory (DFT) were used to validate the experimental data and determine the most stable conformation of the synthesized compounds. All calculated conformers' thermal properties, dipole moments, and polarizability were discussed. The results show that the terminal alkoxy chain length affects the thermal parameters of the conformers. The correlations between these parameters' values and the conformer type were demonstrated. The base component was expected to be in two conformers according to the orientation of the N atom of imine-linkage. DFT calculations revealed the more probable of the two possible conformers, and the incorporation of the alkoxy terminal chain in one position affect its geometrical and mesomerphic characteristics.
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页数:11
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