Bulletin of the Chemical Society of Ethiopia最新文献

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Binuclear transition metal complexes containing 6 N moieties Schiff base ligand: Synthesis, characterization and microbicide activities 含6N部分席夫碱配体的双核过渡金属配合物的合成、表征及杀菌活性
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-05-12 DOI: 10.4314/bcse.v37i4.8
Sabreen Mohamed Elgamasy, Samar Ebrahim Abd-ElRazek
{"title":"Binuclear transition metal complexes containing 6 N moieties Schiff base ligand: Synthesis, characterization and microbicide activities","authors":"Sabreen Mohamed Elgamasy, Samar Ebrahim Abd-ElRazek","doi":"10.4314/bcse.v37i4.8","DOIUrl":"https://doi.org/10.4314/bcse.v37i4.8","url":null,"abstract":"ABSTRACT. Complexes of Co(II), Ni(II) and Cu(II) ions with tetra amine hydrazide ligand [H4L] were prepared and characterized using physical and spectral methods. Analytical data showed that the complexes found in (1:2) ligand:metal ratio. Spectral studies revealed that the ligand bonded to the metal ion in neutral tetradentate or tetrabasic tetradentate manner through azomethine nitrogen atom, protonated/deprotonated hydroxyl group. From the electronic spectral data together with magnetic susceptibility values a distorted octahedral structure can be proposed for all complexes except complex 2 which has square planar structure. Electron spin resonance spectra for Co(II) complex 6 revealed axial symmetry with g|| > g⊥ > ge, indicating distorted octahedral or square planar structures and the unpaired electron exists in a d(x2−y2) orbital with marked covalent bond feature. Quantum chemical calculations have been performed to study structures and energetics of the ligand and its complexes. The prepared complexes showed good to excellent antimicrobial activity, and the most active complexes against Aspergillus niger were 3 with zone of inhibition of 23 mm. Complex 7 showed interesting activity against Escherichia coli with zone of inhibition of 23 mm. \u0000  \u0000KEY WORDS: Metal complexes, Nitrogen moiety, Antimicrobicide activity \u0000  \u0000Bull. Chem. Soc. Ethiop. 2023, 37(4), 901-915.                                                            \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i4.8","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42943163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Ratio derivative-zero crossing and successive derivative of ratio spectra for simultaneous determination of urea, creatinine, and uric acid in human urine samples 同时测定人体尿液中尿素、肌酸酐和尿酸的比值导数过零和比值谱的逐次导数
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-05-12 DOI: 10.4314/bcse.v37i4.2
Dashty Khasraw Ali, Nabil Adil Fakhre, Chnar Mohameed Rasheed
{"title":"Ratio derivative-zero crossing and successive derivative of ratio spectra for simultaneous determination of urea, creatinine, and uric acid in human urine samples","authors":"Dashty Khasraw Ali, Nabil Adil Fakhre, Chnar Mohameed Rasheed","doi":"10.4314/bcse.v37i4.2","DOIUrl":"https://doi.org/10.4314/bcse.v37i4.2","url":null,"abstract":"ABSTRACT. Two simple precise and accurate spectrophotometric techniques are developed for simultaneous determination of ternary mixture of urea, creatinine, and uric acid in humane urine sample. The first technique is a ratio derivative zero - crossing where measured urea at 216.61 nm, creatinine  at 260.56 nm, and uric acid at 283 nm. The second technique is a successive derivative of ratio spectra where urea, creatinine, and uric acid measured at 203 nm, 261 nm, and 283 nm, 287 nm, respectively. These procedures do not need separation. The proposed methods showed excellent linear range over the concentration ranges of 1.0–15.0 μg/mL, 1.0–16.0 μg/mL, and 2.0–15.0 μg/mL for urea, creatinine, and uric acid, respectively. The recoveries ranged from 97.10% to 101.9% for urea, 97.22% to102.70 % for creatinine, and 97.45% to102.55 % for uric acid with relative standard deviations less than 1.56% for urea, 3.87% for creatinine, and 3.71% for uric acid. The analytical eco-scale and green analytical procedure index tools were used to evaluate how the proposed procedures will affect the environment. The simultaneous quantification of urea, creatinine, and uric acid in human urine samples can be accomplished with remarkable effectiveness by using the suggested approaches. \u0000  \u0000KEY WORDS: Urea, Creatinine, Uric acid, Derivative spectrophotometry \u0000Bull. Chem. Soc. Ethiop. 2023, 37(4), 817-829.                                                            \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i4.2","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41944622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and crystal structure of a mixed-ligand zinc(II) complex derived from ethyl (2,6-dimethylphenylcarbamoyl) formate and 1,10-phenanthroline 甲酸乙酯(2,6-二甲基苯基氨基甲酰)和1,10-菲罗啉混合配体锌(II)配合物的合成和晶体结构
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-05-12 DOI: 10.4314/bcse.v37i4.7
Tatenda Madanhire, B. van Brecht, A. Abrahams
{"title":"Synthesis and crystal structure of a mixed-ligand zinc(II) complex derived from ethyl (2,6-dimethylphenylcarbamoyl) formate and 1,10-phenanthroline","authors":"Tatenda Madanhire, B. van Brecht, A. Abrahams","doi":"10.4314/bcse.v37i4.7","DOIUrl":"https://doi.org/10.4314/bcse.v37i4.7","url":null,"abstract":"ABSTRACT. A mixed-ligand zinc(II) complex, [Zn(Hpma)(phen)Cl] (where Hpma– = N-(2,6-dimethylphenyl)oxamate and phen = 1,10-phenanthroline), has been prepared by the reaction of zinc chloride, ethyl (2,6-dimethylphenylcarbamoyl)formate (Hdmp) and 1,10-phenanthroline under basic conditions in dimethylformamide. The structure of the complex was characterised by elemental analysis, IR, 1H-NMR, UV-Vis absorption and X-ray crystallography. The metal complex crystallises in the monoclinic system (space group P21/c) and is composed of the five-coordinate zinc ion in a distorted spherical square pyramidal geometry. Stabilisation of single crystals occurs through hydrogen bonds and π-π stacking interactions. \u0000  \u0000KEY WORDS: Zinc(II), N-(2,6-Dimethylphenyl)oxamate, 1,10-Phenanthroline, Crystal    structure, Hydrogen bonding, π-π Stacking, Mixed-ligand \u0000Bull. Chem. Soc. Ethiop. 2023, 37(4), 891-900.                                                               \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i4.7","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44176973","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and characterization of inclusion complex of -cyclodextrin and triazole picrate -环糊精-苦味酸三唑包合物的合成与表征
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-05-12 DOI: 10.4314/bcse.v37i4.13
S. Hichri, N. Matoussi, R. Abderrahim
{"title":"Synthesis and characterization of inclusion complex of -cyclodextrin and triazole picrate","authors":"S. Hichri, N. Matoussi, R. Abderrahim","doi":"10.4314/bcse.v37i4.13","DOIUrl":"https://doi.org/10.4314/bcse.v37i4.13","url":null,"abstract":"ABSTRACT. Inclusion complex between 3-amino-1,2,4-triazole picrate and β-cyclodextrin was synthesized in order to increase the picrate solubility. The complex was obtained by co-precipitation method and its stoichiometry is 1:1 (guest–host). The structure of picrate and complex has been established by UV, X-ray diffractometry powder spectra, TGA, DSC, IR, 1H NMR, and 13C NMR. The influence of the effect of pH on the complexation has been discussed. The value of apparent formation constant is 1.2 x 104. \u0000  \u0000KEY WORDS: Amino triazole, Picrate, Inclusion complex, pH \u0000Bull. Chem. Soc. Ethiop. 2023, 37(4), 973-982.                                                          \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i4.13                                                      ","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47504590","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrochemical sensor of multiwalled carbon nanotube electrode modified by 1-phenyl-3-methyl-4-orthofluoro benzoyl-5-pyrazolone for sensing dopamine 1-苯基-3-甲基-4-正氟苯甲酰-5-吡唑啉酮修饰的多壁碳纳米管电极传感多巴胺的电化学传感器
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-05-12 DOI: 10.4314/bcse.v37i4.4
Emi Norzehan Mohamad Mahbob, Mohamad Syahrizal Ahmad, Illyas Md Isa, N. Hashim, A. ul-Hamid, Mohamad Idris Saidin, Suyanta M. Si
{"title":"Electrochemical sensor of multiwalled carbon nanotube electrode modified by 1-phenyl-3-methyl-4-orthofluoro benzoyl-5-pyrazolone for sensing dopamine","authors":"Emi Norzehan Mohamad Mahbob, Mohamad Syahrizal Ahmad, Illyas Md Isa, N. Hashim, A. ul-Hamid, Mohamad Idris Saidin, Suyanta M. Si","doi":"10.4314/bcse.v37i4.4","DOIUrl":"https://doi.org/10.4314/bcse.v37i4.4","url":null,"abstract":"ABSTRACT. This work explicates a simple, rapid, and sensitive method for the electrochemical detection of dopamine (DOP) utilising 1-phenyl-3-methyl-4-orthofluorobenzoyl-5-pyrazolone (HPMoFBP)/multiwalled carbon nanotube (MWCNT) carbon paste electrode (CPE). The electrochemical behaviour of DOP was performed through cyclic voltammetry and square wave voltammetry. HPMoFBP/MWCNT showed a higher current at the lower potential for the oxidation of DOP compared to bare MWCNT. The sensor's improved electrocatalytic activity was observed to detect in a 1.0 x 10-1 M phosphate buffer saline (PBS) solution at pH 8.0. A good linear regression analysis was observed between electrical response and the concentration of DOP in the range of 1 to 1000 µM. Under optimized experimental conditions, 1.0 x 10-7 M has been determined as the limit of detection (LOD). The sensor has expressed considerable sensitivity towards DOP detection without interference and is successfully used to determine DOP in dopamine hydrochloride injection. \u0000  \u0000KEY WORDS: Electrochemical sensor, Dopamine, Pyrazolone, MWCNT, Voltammetry \u0000Bull. Chem. Soc. Ethiop. 2023, 37(4), 845-857.                                                             \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i4.4","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":"1 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41441105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Magnetic coffee residue biosorbent for selective extraction of zinc oxide nanoparticles in water samples 磁性咖啡渣生物吸附剂选择性提取水中氧化锌纳米颗粒
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-05-12 DOI: 10.4314/bcse.v37i4.5
Yasmin Abdurahman, Deribachew Bekana, A. Temesgen, N. Bussa, Minbale Aschale, E. Teju, M. Amde
{"title":"Magnetic coffee residue biosorbent for selective extraction of zinc oxide nanoparticles in water samples","authors":"Yasmin Abdurahman, Deribachew Bekana, A. Temesgen, N. Bussa, Minbale Aschale, E. Teju, M. Amde","doi":"10.4314/bcse.v37i4.5","DOIUrl":"https://doi.org/10.4314/bcse.v37i4.5","url":null,"abstract":"ABSTRACT. Quantification of engineered nanomaterials in the environment has attracted researchers’ interest recently because of their increased release to the environment. In this study, a recyclable and easily accessible magnetized coffee residue (MCR) is proposed for magnetic solid-phase extraction (MSPE) of zinc oxide nanoparticles (ZnO-NPs) from water samples. The MCR was synthesized using a simple one-step chemical co-precipitation method from coffee residue and was characterized by state-of-the-art techniques. Various parameters affecting the MSPE efficiency of ZnO-NPs were optimized and 8.5 pH, 75 mg adsorbent, 120 min extraction time, 10 mL sample volume, 4 mL of 0.001 M HCl as an eluting solvent, and 30 min elution time were identified as the optimum conditions. Under these conditions, the method showed excellent linearity (R2 = 0.995) and good sensitivity (detection limit, 0.12 mg L-1, and quantification limit, 0.4 mg L-1). Intra and inter-day percent standard deviations were 1.4 and 2.2%, respectively, for the analysis of 6 mg L-1 ZnO-NPs. The practical applicability of the method for the extraction of ZnO-NPs in environmental samples was evaluated, and recovery values in the range of 93.0–98.2% were obtained, confirming its successful performance. Generally, the technique is easy, economical, and eco-friendly that can be considered for the extraction of metal oxide nanoparticles. \u0000  \u0000KEY WORDS: Zinc oxide nanoparticles, Magnetic coffee residue, Magnetic solid-phase extraction, Flame atomic absorption spectroscopy, Environmental waters \u0000  \u0000Bull. Chem. Soc. Ethiop. 2023, 37(4), 859-873.                                                         \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i4.5","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44773256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Development of an efficient dispersive liquid-liquid microextraction approach combined with spectrophotometry for determination of antiviral drug, valacyclovir HCl in pharmaceutical formulations 建立高效分散液液微萃取联合分光光度法测定制剂中抗病毒药物盐酸伐昔洛韦的方法
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-03-07 DOI: 10.4314/bcse.v37i3.4
Amal H. Al-Bagawi, Samya Sh. Alenezi, Ragaa El Sheikh, Ghada M. ABDEL FATTAH, Ayman A. Gouda
{"title":"Development of an efficient dispersive liquid-liquid microextraction approach combined with spectrophotometry for determination of antiviral drug, valacyclovir HCl in pharmaceutical formulations","authors":"Amal H. Al-Bagawi, Samya Sh. Alenezi, Ragaa El Sheikh, Ghada M. ABDEL FATTAH, Ayman A. Gouda","doi":"10.4314/bcse.v37i3.4","DOIUrl":"https://doi.org/10.4314/bcse.v37i3.4","url":null,"abstract":"ABSTRACT. A new, fast, sensitive, simple, and green dispersive liquid–liquid microextraction (DLLME)-based spectrophotometric method for the determination of valacyclovir HCl (VAL) in pure form and pharmaceutical formulations has been developed and validated. The developed method is based on the formation of a coloured product through the reaction of VAL and 1,2-naphthoquine-4-sulfonate (NQS) at pH  =  9. The important experimental parameters affecting the extraction efficiency were investigated and optimized. The tiny organic droplets had a wavelength of l = 505 nm. At the optimum conditions, linearity ranged from 0.06 to 2.0 μg/mL, with a linear correlation coefficient of 0.9995. The limits of detection and quantification were 0.02, and 0.06 μg/mL, respectively. The enhancement factor was 36.87. Good recovery as accuracy (99.50%) and relative standard deviation (RSD) as precision were 1.20%, respectively. The developed DLLME method was successfully applied to the determination of VAL in pharmaceutical formulations, and the validity was assessed by applying the standard addition technique. The results obtained by the proposed method for the pure VAL and commercial tablets agreed well with those obtained by the official method. \u0000  \u0000KEY WORDS: Valacyclovir HCl, Spectrophotometry, 1-2-Naphthoquine-4-sulfonate, Dispersive liquid–liquid microextraction, Pharmaceutical formulations \u0000  \u0000Bull. Chem. Soc. Ethiop. 2023, 37(3), 579-592.                                                     \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i3.4","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45974745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Inorganic tin(IV) complexes as photo-stabilizer for PVC 无机锡(IV)配合物作为PVC光稳定剂
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-03-06 DOI: 10.4314/bcse.v37i3.18
Raghad Haddad, S. Khadum, M. Ali, A. Majeed, A. Husain, Muna S. Bufaroosha, D. Ahmed, E. Yousif
{"title":"Inorganic tin(IV) complexes as photo-stabilizer for PVC","authors":"Raghad Haddad, S. Khadum, M. Ali, A. Majeed, A. Husain, Muna S. Bufaroosha, D. Ahmed, E. Yousif","doi":"10.4314/bcse.v37i3.18","DOIUrl":"https://doi.org/10.4314/bcse.v37i3.18","url":null,"abstract":"ABSTRACT. Five organotin(IV) complexes including captopril (ligand) were employed in small amount as photostabilizers for poly(vinyl chloride) (PVC) when irradiated by UV light. Polymer’s samples were cast into films in order to conduct the UV exposure impact. The photodegradation rate constant (kd) of blank and organotin(IV) complexes embedded PVC specimens were investigated in this work. The kd values of filled samples were lower than the blank one, which indicates higher stability of these embedded films. Among these additives, triphenyltin(IV) showed the highest stability effect. \u0000  \u0000KEY WORDS: PVC, Organotin(IV) complexes, Photostability, Photodegradation, UV light \u0000  \u0000Bull. Chem. Soc. Ethiop. 2023, 37(3), 771-777.                                                           a \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i3.18","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42302598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, characterization and DFT studies of Schiff bases of p-methoxysalicylaldehyde 对甲氧基水杨醛席夫碱的合成、表征及DFT研究
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-03-06 DOI: 10.4314/bcse.v37i3.11
Temitope E. Olalekan, Eric O. Akintemi, B. van Brecht, G. M. Watkins
{"title":"Synthesis, characterization and DFT studies of Schiff bases of p-methoxysalicylaldehyde","authors":"Temitope E. Olalekan, Eric O. Akintemi, B. van Brecht, G. M. Watkins","doi":"10.4314/bcse.v37i3.11","DOIUrl":"https://doi.org/10.4314/bcse.v37i3.11","url":null,"abstract":"ABSTRACT. Five new Schiff bases synthesized by the reaction between 2-(methylthio)aniline derivatives and p-methoxysalicylaldehyde are presented as  MtH-1 (R = H), MtH-2 (R = CH3), MtH-3 (R = OCH3), MtH-4 (R = Cl) and MtH-5 (R = Br). They were characterized by CHNS analyses, NMR (1H, 13C, DEPT135, COSY and HSQC), FTIR and UV-Vis spectroscopic techniques. FT-IR, elemental analyses and NMR data supported the formation of the Schiff bases, with the chemical shifts of azomethine and phenol protons showing sensitivity to ring substitution. The crystal structure of MtH-1 featured the alignment of the phenyl rings to each other and to the C=N group with dihedral angles >170o. The DFT calculations corroborated the bond lengths and angles of MtH-1. The HOMO-LUMO energies, dipole moments and other reactivity parameters were calculated. The methyl-substituted MtH-2 was the least polar of the compounds. With calculated energy band gaps of almost 4 eV, the compounds may have applications in the semiconductors field. \u0000  \u0000KEY WORDS: Schiff bases, p-methoxysalicylaldehyde, Crystal structure, Spectroscopic properties, DFT calculations \u0000  \u0000Bull. Chem. Soc. Ethiop. 2023, 37(3), 675-688.                                                          \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i3.11","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41871778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Structural analysis of Val-Trp dipeptide: Molecular mechanics and DFT calculations 缬氨酸二肽的结构分析:分子力学和DFT计算
IF 1.2 4区 化学
Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-03-06 DOI: 10.4314/bcse.v37i3.17
Sara Gambar Rahimzade, Gulnara Ahmad Akverdieva
{"title":"Structural analysis of Val-Trp dipeptide: Molecular mechanics and DFT calculations","authors":"Sara Gambar Rahimzade, Gulnara Ahmad Akverdieva","doi":"10.4314/bcse.v37i3.17","DOIUrl":"https://doi.org/10.4314/bcse.v37i3.17","url":null,"abstract":"ABSTRACT. The present study of biologically active Val-Trp dipeptide has been performed using computer modeling methods. To search the stable structures the different theoretically possible conformations of this molecule were calculated within molecular mechanics framework. The results showed that two types of conformations, folded and extended, are realized for this compound. Afterwards, the most stable conformations of the Val-Trp dipeptide were optimized using DFT/B3LYP level of theory with 6-31+G(d,p) basis set. The geometry, energy parameters, electronic properties, molecular electrostatic potential (MEP) map, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, chemical reactivity descriptors, nonlinear optical properties such as the electric dipole moment and polarizability were computed and compared for the optimized extended and folded structures of this molecule. The differences in the electronic structure between two characteristic conformations of title dipeptide were revealed.  It was found the redistribution of charges as a result of folding of the peptide chain leads to a decrease in the dipole moment of this molecule. The effects of intramolecular hydrogen bonding on geometry of Val-Trp dipeptide were observed. \u0000  \u0000KEY WORDS: Val-Trp dipeptide, Molecular Mechanics, DFT calculations \u0000  \u0000Bull. Chem. Soc. Ethiop. 2023, 37(3), 757-770.                                                            \u0000DOI: https://dx.doi.org/10.4314/bcse.v37i3.17","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42702384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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