Chemical science transactions最新文献

{"title":"Synthesis and Antimicrobial Evaluation of Some Novel 2-(Hydroxyimino)-dihydropyrimidine-5-carboxylic acids","authors":"R. Shastri, Post","doi":"10.7598/cst2019.1591","DOIUrl":"https://doi.org/10.7598/cst2019.1591","url":null,"abstract":": A series of of 1,2,3,4-tetrahydro-2-(hydroxyimino)-6-methyl/1,6-dimethyl-4-phenyl pyrimidine-5-carboxylic acid (2a-o) were prepared by refluxing ethyl-1,2,3,4-tetrahydro-6-methyl/1,6-dimethyl-2-oxo-4-phenylpyrimidine-5-carboxylate (1a-o) with hydroxylamine hydrochloride in the presence of sodium hydroxide, yielded (2a-o) in excellent yields. The advantages of this method is excellent yields, short reaction time, no side reaction and operational simplicity and ease product isolation The structure of all the synthesized compounds were characterized by FT-IR, 1 H NMR and MS data. The compounds 2a-o has been screened for their antimicrobial activity. All the compounds possesses significant to moderate antibacterial activity and promising antifungal activity.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82208699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum Chemical Investigations on the Structure, Bonding Orbitals, Frontier Molecular Orbitals and Reactivity Properties of Diphenylguanidine ? Vulcanizing Accelerator","authors":"V. Vijayan, E. Purushothaman, V. Arjunan, S. Mohan","doi":"10.7598/cst2019.1575","DOIUrl":"https://doi.org/10.7598/cst2019.1575","url":null,"abstract":": The molecular structure and reactivity parameters of diphenylguanidine (DPG) were simulated with quantum chemical calculations by using the standard 6–31G**, 6–311++G** and cc– pVDZ basis sets. The bond distance of N1–C2 and N3–C2 are 1.39 Å and 1.42 Å, respectively. The N1–C2 bond posses much more double bond character than the N3–C2 with the longer C–N bond length, though both have partial double-bond character. The molecule exists in the more stable imino form. The C-N bond which connects the aromatic ring has a length of 1.28-1.30 Å, close to that of a typical C=N double bond (ca. 1.28 Å), and is shorter than the other two C-N bonds of the guanidine. The planarity of the (cid:1) tabiliza group is confirmed from the determined bond angles and torsion angles. The N1-C2-N3 bond angle (109.5°) is always smaller than the other two angles (N1–C2–N4 (123.2 o ) and N3–C2–N4 (127.2 o )). The MEP of the molecule spread in the range +1.224e × 10 –2 to –1.224e × 10 –2 . The range of total electron density of DPG is +5.545e × 10 –2 to –5.545e × 10 –2 . The bonding orbital for C2−N3 has 38.07% C2 character in a sp 2.24 hybrid and has 61.93% N3 character in a sp 1.94 hybrid orbital. This clearly reveals the partial double bond character of N1-C2 and C2-N3 bonds. The bond pair donor orbital, π CC → π * CC interaction between the phenyl ring carbon atoms are more (cid:1) tabilizat and the (cid:1) tabilization energy of these interactions lie in the range 16.97–22.78 kcal mol –1 . The large total dipole moment of DPG (3.208 D) shows that the polar nature of the molecule. The atoms C2, C13, C22 and C24 are most prone to nucleophilic attack while the electrophilic attack is more on C2, C19 and C12 atoms. The sites C2, C12, C19, C22 and C24 are more susceptible to free radical attack. Fukui dual reactivity descriptor ( ∆ f k ), the dual local softness ( ∆ s k ) and the multiphilicity descriptors ( ∆ω k ) indicate that the atoms C2, C9, C21 and C22 are more favorable for nucleophilic attack. The atoms N1, N3, C8, C19 and C23 are more favorable for electrophilic attack.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88669933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and Characterization of Electroactive Poly (N-Methylaniline-Co-O-toluidine)","authors":"S. Arul","doi":"10.7598/cst2019.1582","DOIUrl":"https://doi.org/10.7598/cst2019.1582","url":null,"abstract":"Chemically oxidative polymerisation of N-methylaniline and o-toluidine with 5 molar ratios was performed using potassium persulfate as an oxidant in a H2SO4 medium at 0-5 C. The resulting copolymers were characterized by using UV-Visible and Fourier Transform IR spectroscopy. Two probe techniques were used to measure the electrical conductivity of the copolymer. The structural characteristics and particle size were determined through XRD experiments. The results showed that the conductivity of the copolymer (60% PNMA 40%POT) was found to be 5.932x10 s/cm.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"25 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75204359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Review on the Synthesis of α-Aminophosphonate Derivatives","authors":"R. Shastri, Post","doi":"10.7598/cst2019.1585","DOIUrl":"https://doi.org/10.7598/cst2019.1585","url":null,"abstract":"α-Aminophosphonates are bioesters of amino acids and have several pharmacological activities. The high therapeutic properties of these compounds have encouraged researchers to synthesize new α-aminophosponate derivatives by Kabachnik field reaction and by Pudovik reaction by using different catalyst, under microwave irradiation, sonication etc. This article aims to review the work reported by researchers under different conditions and their biological activities.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77399729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dissociation of Basic Dyes by Advanced Oxidation: Theoretical Study by DFT Calculations","authors":"A. M. Elhorri, Mourad Zouaoui Rabah","doi":"10.7598/cst2019.1601","DOIUrl":"https://doi.org/10.7598/cst2019.1601","url":null,"abstract":": This work is based on a theoretical study concerning the degradation of basic dyes by advanced oxidation on five basic molecules called as follows: basic red 2 (BR2), basic red 5 (BR5), basic red (BR10), basic violet 5 (BV5) and basic violet 12 (BV12). The purpose of this work is to determine the attack sites most reactive to radical attacks. In other words, the location of the sites which favors the degradation by using the advanced oxidation process. This process is essential in the field of the water depollution. The work was done theoretically by ab initio methods. The calculations were carried out by CAM-B3LYP functional and 6–31++G(d, p) basis set. The exploitation of the results gives the following parameters: local indices of reactivities to radical attacks, global indices of reactivities and transition states. The results obtained from these parameters show the most reactive sites to radical attacks that are in good agreement with the sites determined experimentally. Hence, the majority of the sites were located at the level of the phenazine chromophore constituting the five dyes.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89646081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of Cds Nanoparticle by the Hydrothermal Method and the Contribution in Different Biological Uses","authors":"H. Labiadh, A. Mezni, N. Loudhaief, Mouldizouaoui, M. Salem","doi":"10.7598/cst2019.1606","DOIUrl":"https://doi.org/10.7598/cst2019.1606","url":null,"abstract":": Cadmium sulfide CdS nanoparticles were synthesized in aqueous medium at pH constant, the obtained nanoparticles has been characterized by x-ray diffraction (XRD) and transmission electron microscopy (TEM). Cadmium sulfide nanoparticles were screened for their antibacterial and tested for antioxidant activity using 1,1-diphenyl-2-picrylhydrazyl (DPPH), hydroxyl radical (OH . ) and hydrogen peroxide (H 2 O 2 ) scavenging activity, ferric reducing power (FRP) assay and ferrous ion chelating (FIC) methods. The sizes of the crystallites were estimated to 12 nm using the Debye-Scherrer formula based on the XRD data. Transmission electron microscopy (TEM) results indicate that the CdS nanocrystals distribute uniformly and the size is 12 nm. The obtained CdS quantum dots present an antioxidant activity especially in oxido reduction power. It was found that CdS nanoparticles showed relatively higher antioxidant activities that this nanomaterial’ scan react at the interface with the life entities.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"87 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74620415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Forensic Comparison of Condom as an Evidences Tool in Deciphered Sexual Assault Cases","authors":"Keshav S. Kapgate, Charansing B. Ghoti, Swati V. Gaikawad, Shivangi S. Apte, R. R. Pawar, Vijay J. Thakare","doi":"10.7598/cst2019.1587","DOIUrl":"https://doi.org/10.7598/cst2019.1587","url":null,"abstract":"In comparison to other violent crimes, sexual assaults suffer from very low prosecution and conviction rates especially in the absence of DNA as biological evidence. As a result, the forensic community needs to utilize other forms of physical and trace contact evidence, like condom and lubricant, in order to provide a link between the victim and the assailant. Condoms may offer sexual assailants a simple and relatively effective means by which they may remove and dispose of the biological evidence of their contact with the victim. When there is finding of condom as exhibit in decomposed form and without any lubrication traces at that time comparison condom exhibit along with control sample is difficult task. Here we show the development of a multidisciplinary spectroscopic and thermal comparison approach of the used condom sample as exhibit with different condom samples seized from crime scene. The techniques have complementary features and used in this study e.g., differential scanning calorimetric (DSC), Thermo gravimetric analysis (TGA) and FT-IR characterization techniques and provide complementary information to retrieve a condom brand spectroscopic pattern and thermal characteristics by weight loss along with Tg of Latex component in each condom sample. Unique spectroscopic profiles would greatly aid in the screening and identification of the condom, thus adding intelligence to the case under investigation.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91543735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, Synthesis and Biological Evaluation of 3-n-Butylphthlide-Edaravone Hybrids as Potential Agents for the Treatment of Cerebral Ischemia","authors":"Hu Xia-min, Wei Dong, Qian Zhang, Qiong Yuan, Zhi-wen Cui, Cheng Gao, YU ZHI-JUN, Zhen-li Min","doi":"10.7598/cst2019.1455","DOIUrl":"https://doi.org/10.7598/cst2019.1455","url":null,"abstract":": A series of 3- n -butylphthlide-edaravone hybrids was synthesized and their structures were elucidated on the basis of analytical and spectral (IR, 1 H NMR, 13 C NMR, MS and elemental analyses) data. These synthesized compounds were evaluated for their in vitro antiplatelet by the turbidimetric method and antioxidant activities by the Fenton method. The results indicated that compound 11a showed similar potency of antiplatelet aggregation as 3- n -butylphthlide and stronger ·OH scavenging activity (IC 50 value of 2.87 mM) than edaravone (IC 50 value of 3.57 mM).","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"62 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81359691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of Polycyclic Aromatic Hydrocarbons in Seawater Collected From Lebanese Coast","authors":"B. Hamad, I. Hassan, F. Taleb, M. Tabcheh, H. El-Nakat, A. Allouch","doi":"10.7598/cst2019.1578","DOIUrl":"https://doi.org/10.7598/cst2019.1578","url":null,"abstract":"Polycyclic aromatic hydrocarbons ( luorine ne, acenaphtene, acenaphtelene, luorine, phenanthrene, anthracene, fluoranthene, pyrene, benzo[a]anthracene, chrysene, benzo[b]fluoranthene, benzo[k]fluoranthene, benzo[a]pyrene, dibenzo[a,h]anthracene, benzo[g,h,i]perylene and indeno[1,2,3c,d]pyrene) have been analyzed in seawater sampled on five sites of the Lebanese coast (Tripoli, Akkar, Batroun, Jbeil and Beirut) between February and June 2018. HPLC technique, with UV detector, following liquid-liquid extraction, is the method chosen to detect, analyze and quantify these compounds, because of its specificity and its sensitivity.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90036616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultrasound Mediated Functional Group Reduction and Chemoselective Studies by DMAB","authors":"V. Jayakumar, M. M. A. Ahamed","doi":"10.7598/cst2019.1581","DOIUrl":"https://doi.org/10.7598/cst2019.1581","url":null,"abstract":"The current study emphasize about influence of ultrasound irradiation on moderately reactive N,N-dimethylaniline borane (DMAB) towards reduction of organic substrates like carboxylic acids, amides, imine, amino acids, aldehydes, ketones and esters. DMAB conveniently reduces the functional group within 15-25 min of sonication and it does not reduce the ester group even after 300 min of ultrasound irradiation. Besides these reducing properties the DMAB displays chemoselectivity towards different functional group. The amalgamation of borane species from amine borane and ultrasound irradiation provides ecofriendly and expeditious method for the reduction of functional groups.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"99 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78386215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}