排序方式: 共有6条查询结果,搜索用时 15 毫秒
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Souilah Mohammed Hachi Mohamed Fitri Asmae Benjelloun Adil Touimi El Khattabi Souad Benzakour Mohammed Mcharfi Mohammed Zgou Hsaine 《Research on Chemical Intermediates》2021,47(2):875-893
Research on Chemical Intermediates - A series of D–π–A architectures dyes with Coumarin-based derivatives as difluorenylaminocoumarin (DF) and diphenylaminocoumarin (DP) have been... 相似文献
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Theoretical study on the geometries and electronic properties of new conjugated compounds based on thiophene and phenylene was carried out. The theoretical ground-state geometries and electronic structures of the studied molecules were obtained using the density functional theory (DFT) method at B3LYP level with 6-31G(d) basis set. The electronic properties were determined by ZINDO/s, CIS/3-21G(d), and TD//B3LYP/3-21G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials were discussed. The results of this study indicate how the electronic properties can be tuned by the backbone ring or side group and suggest these compounds as good candidates for opto-electronic applications. 相似文献
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ZGOU Hsaine HAMIDI Mohamed LERE-PORTE Jean-Pierre SEREIN-SPIRAU Francoise BOUACHRINE Mohammed 《物理化学学报》2008,24(1):37-40
Theoretical study on the geometries and electronic properties of new conjugated compounds based on thiophene and phenylene was carried out. The theoretical ground-state geometries and electronic structures of the studied molecules were obtained using the density functional theory (DFT) method at B3LYP level with 6-31G(d) basis set. The electronic properties were determined by ZINDO/s, CIS/3-21G(d), and TD//B3LYP/3-21G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials were discussed. The results of this study indicate how the electronic properties can be tuned by the backbone ring or side group and suggest these compounds as good candidates for opro-electronic applications. 相似文献
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Yahia N. Mabkhot Muhammad Arfan Hsaine Zgou Zuhal K. Genc Murat Genc Abdur Rauf Saud Bawazeer Taibi Ben Hadda 《Research on Chemical Intermediates》2016,42(12):8055-8068
A computational Petra/Osiris/Molinspiration and Density Functional Theory based model has been developed for the identification of physic–chemical parameters governing the bioactivity of chiral amides derivatives of diacetyl-L-tartaric acid and aromatic amines 4–9 containing combined antifungal pharmacophore sites. The six compounds 4–9 analyzed here were previously experimentally and now virtually screened for their antibacterial/antifungal activity. The highest antifungal activity was obtained for compound 6, which exhibited excellent % inhibition, comparable to Terbinafine. Compound 5, represents increased activity as compared to its isomer 6. The increase of bioactivity from 5 to 6 could be attributed to the existence of pi-charge transfer from para-Bromo-phenyl to its amid group (COδ?--NHδ+), which plays a crucial template role in the organization of antifungal O,O-phramacophore sites. Moreover, it is cheap, has fewer side effects, and its possible inclusions in selective fungal/viral media such as Fusarium, HIV, and Hepatitis B/C have to be questioned. 相似文献
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A quantum-chemical investigation on the structural and optoelectronic properties of two materials based on carbazole is carried out.The purpose is to display the effect of grafting the fluorine atoms on their optoelectronic and physico-chemical properties.In addition to solubility in the polar solvents and the modification in geometric parameters,the substitution of fluorine destabilizes the HOMO and LUMO levels,decreases the band gap energy and raises conjugation length.These properties suggest the substituted fluorine compound as a good candidate for optoelectronic applications. 相似文献
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H. Zgou S.M. Bouzzine S. Bouzakraoui M. Hamidi M. Bouachrine 《中国化学快报》2008,19(1):123-126
In this work, a quantum-chemical investigation on the structural and opto-electronic properties of oligo(thiophene-phenylene) (4TP) is carried out. The results are discussed in comparison with the properties of corresponding oligothiophene (8T) and oligophenylene (8P). As the opto-electronic properties of this type of conducting polymers are governed by their electronic band gap, we shall also present a comparison among HOMO, LUMO and band gap energies of these three materials. 相似文献
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