The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two pheny

An attempt to synthesize the benzoimidazol derivatives from the reaction of o-phenylenediamine and benzoic acid derivatives in the presence of ethanol and various ketones under microwave irradiation, 1 , 5 - benzodiazepinum salt derivatives were obtained instead of them. Unexpected reaction was happened for synthesis a new series of benzodiazepinium salt derivatives in a selective yield . The reaction mechanism was also discussed. The new compounds were purified and identified their structures were elucidated using various physical techniques like; FT- IR spectra, micro elemental analysis (C.H.N) and 1H NMR spectra.

A group of derivatives for compounds 2-Amino-3-carboxy-4,5,6,7-tetra hydrobenz -othiophene bearing different heterocyclic moieties such as Schiff bases. B-Lactum, 4-thiazolidinone.1,3-oxazepan. The newly synthesized derivatives have been supported by spectral data FT-IR, H¹-NMR. All the synthesized compounds were screened for their antimicrobial activities against gram-positive and gram-negative bacteria as reference.

Preparation and Identification of some new Pyrazolopyrin derivatives and their Polymerizations study

The derivatives formed after the successive acetylation, esterification and nitration reactions to cholic, deoxycholic, and taurocholic acids were identified to be of the following general strucure: Colt, Where RI=NO3, OH, 0=, or CH3COO. R2=H, NO3, OH, 0-=, or CH3COO. R3=H, NO3,01-1, 0=, or CH3COO. R4=OH, NH(CH2)2S03Na, NH(CH2)2S03H, or OMe. By using U.V-visible and I.R spectrophotometry . The number of hydroxyl groups was determined, purity was checked from T.L.C, Most of these derivatives will find pharmaceutical application.

A variety of new phenolic Schiff bases derivatives have been synthesized starting from Terephthaladehyde compound, all proposed structures were supported by FTIR, 1H-NMR, 13C-NMR, Elemental analysis, some derivatives evaluated by Thermal analysis (TGA).

In the present study benzofuran based chalcones 1 (a, b) are synthesized by condensing aromatic aldehydes with 2-acetylbenzofuran in the presence suitable base. These chalcones are very useful precursors for the synthesis of pyrazoline, isoxazoline, pyrmidine, cyclohexenone and indazole derivatives. All these compounds are characterized by their melting points, FTIR and 1 HMNR (for some of them) spectral dat

Objectives: Two derivatives of cephalexin were synthesized by reaction with isatin-glycine Schiff base and bromoisatin-glycine Schiff base separately. Methods: Cephalexin was linked through the amine group to isatin glycine and bromoisatin glycine Schiff bases by amide bond formation. Results: These derivatives were characterized by FT-IR, H-NMR, elemental CHN analysis and then tested for their antimicrobial activity compared to cephalexin against gram-positive, gram-negative bacteria and Candida albicans fungi. Conclusion: The two compounds showed better activity against Staphylococcus aureus, compound 3b is more active against Escherichia coli, and compound 3a is more active against Klebsiella pneumonia.

Compounds   [II   - [51  namely  2,5-(N,N'-diphenyldiamino)  -1,3,4- oxadiazole  [I],  2,5-(N,N'- diphenyl  diamino)  -1.3,4- thiadia:zole (2] ,4-

phenyl   Â·3-(N-phenyl   amino)-5-hydroxy-1,2,4-  triazolc  [31 ,3,5-(N,N'­

diphenyl diamino)-1 ,2,4- triazolc r4) and 4-phenyl  -5-(N-phenyl arnino)-

3-  th io l -1 ,2.4· triazole  [5) are prepared  and  studied.  Their  electronic

spectra in different  pH media and in dilferent  solvents were studied. The lR spectrum of compounds [3) and [5] showed  that these compounds are present in keto

A series of benzohydrazide derivatives attached to coumarin moiety at position 6 and 7 have been synthesized. The reaction of coumarin derivatives (coumarin I and II) with p-nitrophenyl hydrazine yield Schiff bases (compound1a and IIa_).These Schiff bases were refluxed with benzoyl chloride to give benzohydrazide derivatives of coumarin substituted at its 6 or 7 nucleus position (Ia₁ and IIa₁).The reaction and the purity of the products were checked by thin layer chromatography (TLC). The structures of the final compounds  and  their intermediates were confirmed by their melting points, infra red spectroscopy, and elemental microanalysis(CHN).

Compounds (Ia1 and IIa1) were evaluated for&n