Synthesis, crystal structure, computational chemistry studies and Hirshfeld surface analysis of two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol

被引：6
|
作者：
Demircioglu, Zeynep [1 ]
Kastas, Cigdem Albayrak [2 ]
Kastas, Gokhan [3 ]
Ersanli, Cem Cuneyt [1 ]
机构：
[1] Sinop Univ, Fac Arts & Sci, Dept Phys, TR-5700 Sinop, Turkey
[2] Sinop Univ, Fac Arts & Sci, Dept Chem, Sinop, Turkey
[3] Samsun Univ, Fac Aeronaut & Astronaut, Dept Aircraft Maintenance & Repair, Samsun, Turkey
来源：
MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2021年 / 723卷 / 01期
关键词：
Chemical activity; DNA; ECT; Hirshfeld surface; optical energy band; XRD; X-RAY-DIFFRACTION; CENTER-DOT-CL; FUKUI FUNCTION; INTERMOLECULAR INTERACTIONS; CHEMICAL ACTIVITY; DFT; HARDNESS; MEP; NBO; NPA;
D O I：
10.1080/15421406.2020.1871178
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this study, two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol (I) and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol (II) are synthesized and characterized by XRD and UV-Vis spectroscopy. The presence of various intermolecular interactions and 2 D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All theoretical computations (NBO, FMOs, MEP, NP, MP, FF) were calculated by Density Functional Theory (DFT) at B3LYP level by using 6-311 G(d,p) basis set. The interactions between the title molecules and DNA bases were investigated by using the ECT (electrophilicity-based charge transfer) method.
引用
收藏
页码：45 / 61
页数：17
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