The program Mercury, developed at the Cambridge Crystallographic Data Centre, was originally designed primarily as a crystal structure visualization tool. Over the years the fields and scientific communities of chemical crystallography and crystal engineering have developed to require more advanced structural analysis software. Mercury has evolved alongside these scientific communities and is now a powerful analysis, design and prediction platform which goes a lot further than simple structure visualization.

/pdf/mercury-4-0-from-visualization-to-analysis-design-and-2pxlp4hlx2.pdf

Mercury 4.0: from visualization to analysis, design and prediction

Dye effluents released from numerous dye-utilizing industries are harmful towards the environment and living things. Consequently, existence of dye effluent in environmental water bodies is becoming a growing concern to environmentalists and civilians. A long term sustainable and efficient dye effluent treatment method should be established to eliminate this issue. Dye wastewater should be treated first before release to minimize its negative impacts towards the environment and living things. However, due to lack of information on efficient dye removal methods, it is difficult to decide on a single technique that resolves the prevailing dye effluent issue. Therefore, this paper reviews existing research papers on various biological, chemical and physical dye removal methods to find its efficiency through percentage of dye removal. Although there are numerous existing tried and tested methods to accomplish dye removal, most of them have a common disadvantage which is the generation of secondary pollution to the environment. This paper highlights enzyme degradation (biological) and adsorption (physical) dye removal as these are known as one of the most efficient dye removal techniques these days. This paper also suggests the usage of a combined adsorbent as it is envisioned that this technique has better efficiency and is able to remove dyes at a faster rate.

Efficiency of various recent wastewater dye removal methods: A review

Organic Chemistry By Dr. I. L. Finar. Vol. 2: Stereochemistry and the Chemistry of Natural Products. Pp. xi + 733. (London and New York: Longmans, Green and Co., Ltd., 1956.) 40s. net.

Advanced Organic Chemistry

Economics of biodiesel production: Review

Synthesis, structure and interactions with DNA of novel tetranuclear, [Mn 4 (II/II/II/IV)] mixed valence complexes

Research on comparison between Hartree-Fock method and electron correlation methods as well as the effect of size of basis sets on representing interaction of Co 2+- NH3 observed from complex energy parameters and optimum geometric parameters have been carried out.The first step is screening basis sets based on charge transfer effect and BSSE value. The selected basis set does not yield charge transfer at 1,4 A < + − 2 Co N r < 8 A, and yield small BSSE value. Electron correlation methods used are Moller-Plesset order 2 (MP2), Moller-Plesset order 3 (MP3), Configuration Interaction, Doubles (CID), dan Configuration Interaction, Singles and Doubles (CISD) whereas the basis set used is the result of the screening. LANL2DZ ECP−6-31G* and LANL2DZ ECP−6-311++G(3df,3pd) basis sets are used with Unrestricted Hartree-Fock (UHF) and Moller-Plesset order 2 (MP2) methods to study the effect of size of basis sets.The result of the research showed that the best basis set is LANL2DZ ECP for Co 2+ and 6-31G* for NH3. The application of electron correlation method and large basis set can increase the quality of interaction representation of Co 2+ - NH3. Moller-Plesset (MP) perturbation method gives larger contribution

http://i-lib.ugm.ac.id/jurnal/download.php?dataId=563

THE INTERACTION OF Co 2+ -AMMONIA MODELLING: THE COMPARATIVE STUDY BETWEEN AB INITIO AND ELECTRON CORRELATION METHODS Pemodelan Interaksi Co 2+ -Amoniak: Perbandingan antara Metode Ab Initio dan Korelasi Elektron

Abstrak Studi secara teoritis telah dilakukan untuk mempelajari interaksi senyawa turunan kalkon hidroksi (CH) sebagai sensor kimia dengan anion F-, Cl-, Br-, CN-, CH3COO-, dan NO3-. Penelitian ini bertujuan untuk memodelkan struktur molekul senyawa turunan kalkon hidroksi (CH) dan sifat sensornya serta model interaksinya dengan anion dengan metode DFT. Hasil optimasi geometri menunjukkan terjadinya pemanjangan ikatan O-H sebesar 0,63-0,85 A dengan adanya anion F-, CN-, and CH3COO-. Hal ini mengindikasikan terjadinya deprotonasi sensor kalkon hidroksi (CH) oleh anion. Sedangkan interaksi sensor kalkon hidroksi (CH) dengan anion Cl-, Br-, dan NO3- hanya berupa ikatan hidrogen dengan pemanjangan ikatan O-H sebesar 0,08-0,46 A. Sensor kalkon hidroksi (CH) yang mengalami deprotonasi memiliki energi interaksi yang lebih besar yaitu -209,37 – -424,06 kJ/mol dibandingkan sensor yang hanya membentuk ikatan hidrogen yaitu -98,60 – -125,59 kJ/mol. Sensor yang mengalami deprotonasi mengakibatkan turunnya selisih energi HOMO-LUMO dari -3,94 – -4,06 eV menjadi -2,62 – -2,75 eV. Kata kunci: sensor kimia, kalkon hidroksi, anion, DFT Abstract Theoretical study had been carried out to investigate interaction between hydroxy chalcone derivatives (CH) as chemosensors with F-, Cl-, Br-, CN-, CH3COO-, and NO3- anions. This study was aimed to design molecular structures of chemosensor hydroxy chalcone (CH) properties for the anions and their interaction models with DFT method. The result of geometry optimization showed 0,63-0,85 A O-H bond elongation of the hydroxy chalcone was occured by F-, CN-, and CH3COO-. It was indicated deprotonation of sensor hydroxy chalcone (CH) by anions. Where as the interaction of the hydroxy chalcone (CH) with Cl-, Br-, and NO3- just formed an hydrogen bond with 0,08-0,46 A O-H bond elongation. Deprotonized sensor hydroxy chalcone (CH) had more energy change of interaction -209,37– -424,06 kJ/mol than sensor which just formed the hydrogen bond -98,60 – -125,59 kJ/mol. Deprotonized sensor caused reduction of the difference of HOMO-LUMO energy from - 3,94 – -4,06 eV to -2,62 – -2,75 eV. Keywords: chemosensor, hydroxy chalcone, anion, DFT

/pdf/studi-teoritis-senyawa-turunan-kalkon-hidroksi-sebagai-1pa6qj6g83.pdf

Studi Teoritis Senyawa Turunan Kalkon Hidroksi Sebagai Sensor Kimia Berbagai Anion

Component, Formulation and Regulatory of Sunscreen Materials: A Brief Review

Research on the synthesis of mesoporous silica catalyst, as well as its activity and selectivity in the hydrocracking of used palm oil, has been carried out. The research involved the preparation of mesoporous silica catalyst by varying the volume ratio of TEOS:CTAB at 2:1, 4:1, and 8:1, then calcined at 500 °C. Synthesis success was confirmed by FTIR, XRD, SEM-EDX, GSA, and hydrocracking selectivity by GC-MS analysis. The results showed that the more TEOS added, the silica bond composition, crystallinity, pore size, and product selectivity increased. The best catalyst performance was obtained from a TEOS:CTAB ratio of 8:1 at a calcination temperature of 500 °C (MCT81-500), which indicated the presence of Si-OH and Si-O-Si groups with a Si percentage of 45.31%, pore size diameter of 31.912 nm, and a total pore volume of 0.040 cc/g. In addition, the application of MCT81-500 in the hydrocracking process of used palm oil can produce a bio-gasoline (C5-C12) and kerosene (C12-C15) of 92.24 and 7.76 wt.%, respectively. This study shows that mesoporous silica has good potential for catalytic activity to convert used cooking oil waste into an environmentally friendly energy source.

Activity and Selectivity of Mesoporous Silica Catalyst for Hydrocracking Process of Used Palm Oil into Biogasoline

The diethanolamide surfactant from waste cooking oil using zeolite supported potassium carbonate (K2CO3/zeolite) catalyst was successfully synthesized. The zeolite was activated by acid treatment followed by impregnation of K2CO3 at various K2CO3−to-zeolite ratios of 2:1, 4:1, and 6:1. K2CO3/zeolite catalysts were analyzed by Fourier transform infrared spectrophotometer (FTIR) and X-ray diffractometer (XRD). The transesterification reaction was performed to convert waste cooking oil into methyl ester using potassium hydroxide (KOH) catalyst. The transesterification product was confirmed by FTIR spectrophotometer and gas chromatography-mass spectrometer (GC-MS). The obtained methyl ester and diethanolamine solution were refluxed over K2CO3/zeolite catalyst to produce diethanolamide surfactant. The formation of diethanolamide was monitored using FTIR spectrophotometer. The surface-active properties of diethanolamide surfactant were assessed in terms of foam stability, emulsion index, and surface tension. The reaction of methyl ester and dietanolamine using K2CO3/zeolite with K2CO3−to-zeolite ratio of 2:1, 4:1, and 6:1 successfully produced diethanolamide surfactant with total conversion of 86, 92, and 89%, respectively. K2CO3/zeolite (6:1) catalyst produced the highest foam volume and emulsion index of 33.91 cm3 and 68.60%, respectively. The diethanolamide surfactant produced from amidiation reaction over K2CO3/zeolite (6:1) catalyst showed stable foam and emulsion with the reduction of surface tension of 8.46 dyne/cm. 

Karna Wijaya

Papers

THE INTERACTION OF Co 2+ -AMMONIA MODELLING: THE COMPARATIVE STUDY BETWEEN AB INITIO AND ELECTRON CORRELATION METHODS Pemodelan Interaksi Co 2+ -Amoniak: Perbandingan antara Metode Ab Initio dan Korelasi Elektron

Studi Teoritis Senyawa Turunan Kalkon Hidroksi Sebagai Sensor Kimia Berbagai Anion

Component, Formulation and Regulatory of Sunscreen Materials: A Brief Review

Activity and Selectivity of Mesoporous Silica Catalyst for Hydrocracking Process of Used Palm Oil into Biogasoline

Optimized diethanolamide surfactant production from waste cooking oil using K2CO3/zeolite catalyst