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A dFT and TddFT Study of PcM Effect on N3 dye Absorption in Ethanol Solution

Journal of Physics: conference Series 2017年第1期812卷

作者： c d d sundari M A Martoprawiro A L Ivansyah Inorganic and Physical Chemistry Division Department of Chemistry Faculty of Mathematic and Natural Science Institut Teknologi Bandung Jl.Ganesha No. 10 Bandung West Java 40132 Indonesia Program Studi Pendidikan Kimia Universitas Islam Negeri Sunan Gunung Djati (UIN SGD) Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia.

dye Sensitized Solar cell (dSSc) is one kind of low-cost third generation solar cell which employed organic or complex dye molecule as photon harvester. [Ru(H2dcbpy)2(ScN)2], known as N3 dye, one of the best sensitizer for dSSc, was the focus of this research. All calculations were carried out with Gaussian03, using B3LYP hybrid functional dFT and TddFT for ground state geometry optimization and excited states calculations respectively. Basis setused in all calculations was 3-21G* for all elements. Polarized continuum Model was used for modelling the complex in ethanol solution. combination of 3-21G* basis set with PcM in N3 dye calculation achieve the better approach regarding to experimental absorption spectra. The last two maximum absorption peaks dominated by charge transfer excitation are red shifted in ethanol solution with respect to the gas phase. Electronic polarization between complex and solvent caused the structure to relax, permitting a greater charge separation.

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Implementation of Green chemistry-Based Electrolysis Learning Media to develop Higher Order Thinking Ability

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Journal of Physics: conference Series 2020年第1期1503卷

作者： c Z Subarkah A Trisnawati c d d sundari A Malik Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. Cimencrang Cimenerang Panyileukan Bandung West Java 40292 Indonesia Department of Physics Education UIN Sunan Gunung Djati Bandung Jl. Cimencrang Cimenerang Panyileukan Bandung West Java 40292 Indonesia

In this paper, a green chemistry-based microscale kit and worksheets were made and implemented to develop higher-order thinking ability of students on electrolysis concept. The method used in this research was an experimental method with one-shot case study model implemented to the second-semester chemistry education students studying electrolysis. The ability to think at higher level, i.e. ability to analyze, evaluate, and create, were measured by referring to the revised Bloom taxonomy. The results showed that the average score achieved was 77 (categorize as good) for the ability to analyze, 82 (categorize as excellent) for the ability to evaluate, and 76 (categorize as good) for the ability to create. The as made learning media in the form of micro-scale kit and worksheet were able to develop higher-order thinking ability.

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constructing a simple electrolyte conductivity meter for chemistry learning

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Journal of Physics: conference Series 2019年第5期1402卷

作者： d Hafimiyah Y Sukmawardani c d d sundari I Farida Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. Cimincrang Bandung Indonesia

This research is based on the idea of the need for an innovative experimental learning media in the study of physical chemistry on electrolyte solutions conductivity concept. Through Research and development method with the stages of analysis, design and development, a simple electrolyte conductivity measurement device has been produced. Based on the results of the research, the product was obtained in the form of an electrolyte solution conductivity measuring device that equipped with a user guidebook and an experimental worksheet of the electrolyte solution conductivity measurement. The electrolyte solution conductivity device is designed to measure the conductivity of an electrolyte solution. This measurement device is able to compare the conductivity value of fruit juices, vegetable juices and isotonic drinks quantitatively based on Kohlrausch's law with simple and easy devices and materials. The validation result shows that the product is valid. The product was tested to chemistry education students using a feasibility test instrument. The result shows that the average of the value of the feasibility test is 93.85%. These results indicate that the constructed electrolyte conductivity meter is feasible to be used.

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corrosion inhibition using lignin of sugarcane bagasse

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IOP conference Series: Materials Science and Engineering 2018年第1期434卷

作者： P P Rahayu c d d sundari I Farida Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. A.H Nasution No.105 Bandung Indonesia

The quality of ferrous metals may decrease due to corrosion. The corrosion rate can be inhibited using inhibitors derived from organic compounds. Sugar cane waste from the sugar industry contains lignin that can be used as an environmentally friendly organic inhibitor, also called green inhibitor or eco-friendly inhibitor. The present article describes the use of green eco-friendly lignin natural polymer as corrosion inhibitor on the surface of ferrous metal in acidic media. Lignin was isolated from bagasse by acidification methods and characterized by FTIR to confirm the functional groups. The inhibition effectiveness of lignin against corrosion rate was observed by varying the concentration of lignin and metal immersion time in acidic medium. By using weight-loss method, it was found that the optimum inhibition effectiveness was 80.79% using the lignin concentration of 10 g/L and metal immersion time for 6 hours. The corrosion rate decreases with increasing lignin concentration of bagasse and length of immersion time.

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Synthesis of solid catalyst from egg shell waste and clay for biodiesel production

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Journal of Physics: conference Series 2018年第1期1013卷

作者： S Setiadji c d d sundari M Munir S Fitriyah Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Bandung Indonesia Department of Chemistry Education UIN Sunan Gunung Djati Bandung Bandung Indonesia Research Center and Public Service UIN Sunan Gunung Djati Bandung Bandung Indonesia

Until now, energy consumption in Indonesia is almost entirely fulfilled by fossil fuels, thus, its availability will be limited and continue to decrease. To overcome these problems, development and utilization of renewable energy are required, one of which is biodiesel. Biodiesel can be prepared through transesterification reaction of vegetable oil using catalyst. In this research, a solid catalyst for biodiesel synthesis was prepared from chicken egg shell waste and clay. Optimization of the transesterification reaction of coconut (cocos nucifera) oil to obtain biodiesel was also carried out. The formation of caO/kaolin catalyst was confirmed based on the results of XRd and SEM-EdS. This catalyst is suitable for biodiesel synthesis from vegetable oils with lower FFA (free fatty acid) levels, i.e. coconut oil with FFA level of 0.18%. Based on FTIR result, FFA level and flame tests, it was found that biodiesel was successfully formed. Synthesis of biodiesel has the optimum conditions on reaction time of 16 hours and temperature of 64 °c, with oil: methanol ratio of 1: 15 and caO/kaolin catalyst concentration of 0.9% in a reflux system.

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Synthesis of silicalite-1 zeolite using silica from elephant grass (Pennisetum purpureum)

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Journal of Physics: conference Series 2019年第5期1402卷

作者： c d d sundari S Setiadji A Andriani E Sumiyanto A L Ivansyah Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. Cimincrang Cimenerang Panyileukan Bandung West Java 40292 Indonesia Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Master Program in Computational Science Faculty of Mathematic and Natural Science Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia Analytical Chemistry Research Group Department of Chemistry Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha No. 10 Bandung Indonesia

Silicalite-1 is a type of zeolite with no aluminum content and is hydrophobic. This zeolite can be synthesized from various types of silica. Elephant grass (Pennisetum purpureum) is one of the potential agricultural wastes that has a fairly high silica content that can be used for zeolite synthesis. In this study, silicalite-1 zeolite was synthesized using silica extracted from elephant grass and tetrapropylammonium bromide (TPABr) templates. Silica samples extracted from elephant grass have 71.91% amorphous SiO2 content. Silicalite-1 zeolite was synthesized with molar ratio of 1SiO2 : 0.527TPABr : 0.395Na2O : 98.45 H2O, using hyrothermal method at 180°c for 24 hours in a stainless steel-teflon lined autoclave. The resulting silicalite-1 samples were confirmed by X-Ray diffraction (XRd) and showed 2θ which was typical for silicalite-1 i.e. 8.02°, 8.93°, 23.09°, and 23.98°. The results of Scanning Electron Microscopy (SEM) show that silicalite-1 zeolite has hexagonal crystals with 43.36 µm size as a result of the calculation using the Schrerrer method.

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computational study of inclusion complex between Omeprazole enantiomer and β-cyclodextrin: NBO and RdG analysis

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Journal of Physics: conference Series 2019年第5期1402卷

作者： A L Ivansyah E S Nurhidayah c d d sundari M A Martoprawiro B Buchari Master Program in Computational Science Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia Division of Analytical Chemistry Department of Chemistry Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. Cimincrang Cimenerang Panyileukan Bandung West Java 40292 Indonesia Division of Physical and Inorganic Chemistry Department of Chemistry Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia

In this study, it has been done NBO and RdG analysis of the R/S-Omeprazole and β-cyclodextrin inclusion complexes by using density functional theory computational method, one-point calculation with the exchange-correlation functional of B3LYP and basis set of 6-31g (d). The results of the NBO analysis show that there are 7, 52, 5, and 44 of hydrogen bonds in the inclusion complex of β-cyclodextrin and R-Omeprazole (1: 1), β-cyclodextrin and R-Omeprazole (2: 1), β-cyclodextrin and S-Omeprazole (1: 1), and β-cyclodextrin and S-Omeprazole (2: 1), respectively. The results of the RdG analysis confirm that the R/S-Omeprazole inclusion complex with β-cyclodextrin formed a Van der Waals interaction and also the effect of other than hydrogen bonds. However, the steric effect can be ignored because the amount is relatively small compared to hydrogen bonds and the Van der Waals interactions.

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Theoretical Investigation of Inclusion complex between Omeprazole Enantiomers and carboxymethyl-β-cyclodextrin

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IOP conference Series: Materials Science and Engineering 2018年第1期288卷

作者： S Setiadji c d d sundari M A Ramdhani A B K Umam A L Ivansyah Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia. Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No. 105 Bandung West Java 40614 Indonesia. Department of Informatics Engineering UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No. 105 Bandung West Java 40614 Indonesia. Department of Chemistry Faculty of Mathematic and Natural Science Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia

Host-guest inclusion complexes between R/S-Omeprazole (R/S-OME) enantiomers with carboxymethyl-β-cyclodextrin (cM-β-cd) is proposed to predicts the separation of its enantiomers that considering the interaction energy and inclusion geometry. The inclusion complex structures were built into two orientations i.e. 1: 1 and 2: 1 as the ratio of host to guest. All structures were optimized by two methods i.e. molecular mechanic docking and quantum semi empiric PM3. Based on the value of binding energy obtained from the computational modelling, it was found that inclusion complex of S-Omeprazole with carboxymethyl-β-cyclodextrin (S-OME/cM-β-cd) is more stable than the inclusion complex of R-Omeprazole with carboxymethyl-β-cyclodextrin (R-OME/cM-β-cd). Moreover, R/S-Omeprazole can form stable inclusion complexes with carboxymethyl-β-cyclodextrin by the ratio of host: guest equal to 2: 1. Other thermodynamic parameter values, i.e. Enthalpy (ΔH), Entropy (ΔS), and Gibbs free energy (ΔG) show that the inclusion complex of S-OME/cM-β-cd is more exothermic, more spontaneous, and preferably formed when compared to inclusion complex of R-OME/cM-β-cd. In addition, the formation of the R/S-OME inclusion complex with carboxymethyl-β-cyclodextrin (cM-β-cd) is an enthalpy driven process based on these values.

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Additional Halogen Group (F, cl, and Br) to 2-Phenyl-imidazole[1,2α]pyridine on corrosion Inhibition Properties: A computational Study

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IOP conference Series: Materials Science and Engineering 2018年第1期288卷

作者： c d d sundari S Setiadji M A Ramdhani A L Ivansyah N I T Widhiasari Department of Chemistry Education UIN Sunan Gunung Djati Bandung Indonesia Department of Chemistry UIN Sunan Gunung Djati Bandung Indonesia Department of Informatics UIN Sunan Gunung Djati Bandung Indonesia Department of Chemistry Institut Teknologi Bandung (ITB) Indonesia

Imidazole compound and its derivatives have good corrosion inhibition properties towards metals and alloys. One of its derivative, 2-Phenyl-imidazole[1,2α]pyridine, has a good potential as corrosion inhibitor considering its structure. In this paper, computational studies on 2-phenylimidazole[1,2α]pyridine and the effect of halogen group (F, cl, and Br) on its corrosion inhibition properties has been performed. The calculations were carried out using Restricted Hartree-Fock (RHF) method with 6-31+G(d,p) basis set in gas phase. Structural optimization shows that all compounds studied in this paper have planar structure. Negative Mulliken charge possessed by nitrogen, halogen, and several carbon atoms indicates the possible sites of adsorption toward metal surface. calculation results predict that 2-(4-bromophenyl) imidazole[1,2α] pyridine will be a better corrosion inhibitor from the value of electronic properties compared to the rest of the compounds. This compound has highest HOMO energy level and dipole moment, and also has lowest energy gap, LUMO energy, and global hardness. This results was mainly caused by the larger atomic size of bromine atom and the larger difference of electronegativity value between nitrogen atom and bromine atom compared to chlorine and fluorine atoms. The larger difference in electronegativity will results in larger polarity and the larger atomic size will results in lower global hardness.

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Synthesis of zeolite NaX using elephant grass (pennisetum purpureum) as a silica source and its characterization

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Journal of Physics: conference Series 2019年第6期1402卷

作者： S Setiadji c d d sundari V Aprilia E Sumiyanto I Novianti A L Ivansyah Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. Cimincrang Cimenerang Panyileukan Bandung West Java 40292 Indonesia Master Program in Computational Science Faculty of Mathematic and Natural Science Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia

Zeolite NaX is a synthetic zeolite with faujasite framework that has large pores, which it is largely used as adsorbents. Zeolite NaX was synthesized using silica (SiO2) which was extracted from elephant grass (Pennisetum purpureum). The silica was isolated from elephant grass using its ash with conventional ignition method, with NaOH as solvent. The extracted silica purity is 86.33%. Zeolite NaX was synthesized with 3.5 Na2O : Al2O3 : 2.9 SiO2 : 150 H2O as molar ratio in hydrothermal condition at 90 °c for 15 hours. Synthesized zeolite was then characterized using FTIR to confirm the formation of zeolite based on chemical bonding that appears on the spectrum, XRd to confirm the framework structure of the formed zeolite, and SEM to obtain its morphology. Based on those analysis, it is known that the result of synthesis process is zeolite with NaX crystal structure and octahedral morphology with crystal sizes range 1-5 µm.

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