International Journal of Computational and Theoretical Chemistry

Volume 7, Issue 1, June 2019

  • Defluoridation of Drinking Water by Activated Carbon Prepared from Tridax Procumbens Plant (A Case Study of Gashaka Village, Hong L. G. A., Adamawa State, Nigeria)

    Ahmad Hussaini Jagaba, Sule Abubakar, Mohammed Abdu Nasara, Safiya Muhammad Jagaba, Hayatu Mohammed Chamah, Ibrahim Mohammed Lawal

    Issue: Volume 7, Issue 1, June 2019
    Pages: 1-5
    Received: 13 January 2019
    Accepted: 26 February 2019
    Published: 18 March 2019
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    Abstract: Water is an essential element for the sustainability of human life on earth. Thus, portable drinking water is scarce and not readily available to all. Rural communities consume contaminated water and take ill periodically, which later results in epidemics. Contamination of drinking water may be caused by natural sources or industrial effluents due ... Show More
  • In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer

    Kalirajan Rajagopal, Pandiselvi Arumugasamy, Gowramma Byran

    Issue: Volume 7, Issue 1, June 2019
    Pages: 6-13
    Received: 23 January 2019
    Accepted: 25 February 2019
    Published: 18 March 2019
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    Abstract: Due to their DNA-intercalating agents 9-aniliinoacridines play an important role as antitumor agents. A Series of some Chalcone substituted 9-aniliinoacridines 1a-x were designed for their anti-breast cancer activity. Molecular docking studies were performed by Glide module of Schrodinger suite-2016, targeted against Human epidermal growth factor r... Show More
  • Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues

    Xu Cheng, Baosheng Liu, Hongcai Zhang, Chundan Wang

    Issue: Volume 7, Issue 1, June 2019
    Pages: 14-21
    Received: 17 January 2019
    Accepted: 25 February 2019
    Published: 20 March 2019
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    Abstract: This study aims to investigate the interaction between cefonicid sodium (CFS) and papain (PAPA) using fluorescence spectroscopy, synchronous fluorescence spectroscopy and molecular docking methods. The results indicated that the fluorescence intensity of PAPA was decreased considerably upon the addition of CFS through a static quenching mechanism. ... Show More
  • Analysis of CI Engine Parameters with Used Temple Oil Biodiesel Using Taguchi Method

    Sharanabasappa Saddu, Sangshetty Kivade, Ramesha Devarahalli Kempe Gowda

    Issue: Volume 7, Issue 1, June 2019
    Pages: 22-27
    Received: 17 January 2019
    Accepted: 02 March 2019
    Published: 25 March 2019
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    Abstract: Today’s world is facing major environmental issue called global warming, the emissions of diesel fuel is one of the major source for the global warming and also for air pollution. The use of biodiesel can reduce diesel fuel consumption and emission of diesel engine, because biodiesel has been considered as a potential alternative fuel for CI (Compr... Show More
  • Investigation of 2-Hydroxyacetophenone Nicotinic Acid Hydrazone as a Fluoride Sensor

    Noorain Khalifa, Shibin Jasper Thomas, Nithin Kota Vasudeva Upadhya, Sreeja Puthenveettil Balakrishnan

    Issue: Volume 7, Issue 1, June 2019
    Pages: 28-34
    Received: 29 January 2019
    Accepted: 11 March 2019
    Published: 25 March 2019
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    Abstract: In the present work, we studied the selective chemosensing behavior of 2- hydroxyacetophenone nicotinic acid hydrazone (H2L) with fluoride anion. Theoretical and experimental tools were deployed to understand the mechanism of sensing. Experimentally, upon the addition of fluoride to H2L, a change in colour was observed. The 1H NMR spectral studies ... Show More
  • The Migration of Ions Along the Axis of a Polypyrrole Helix Channel in Aqueous Solution

    David Antony Morton-Blake

    Issue: Volume 7, Issue 1, June 2019
    Pages: 35-48
    Received: 18 January 2019
    Accepted: 06 March 2019
    Published: 01 April 2019
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    Abstract: In order to investigate the passage of ions through a confined space, two substituted derivatives of a polypyrrole chain are considered in a helical conformation which forms a linear channel. The two species of sidechain on the 3 position of the pyrrole rings differ in their electron-withdrawing power. The system’s response to a pH change by deprot... Show More
  • Density Functional Theory (B3LYP/6-311+G(d, p)) Study of Stability, Tautomerism and Acidity of 2-Thioxanthine in Gas and Aqueous Phases

    Assoma Amon Benjamine, Koné Mawa, Alao Latifatou Laye, Bede Affoué Lucie, Koné Soleymane, N’Guessan Boka Robert, Bamba El Hadji Sawaliho, N’guessan Yao Thomas

    Issue: Volume 7, Issue 1, June 2019
    Pages: 49-55
    Received: 31 January 2019
    Accepted: 15 March 2019
    Published: 03 April 2019
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    Abstract: This work is a contribution of theoretical chemistry to the knowledge of 2‑thioxanthine's properties. Its aim first consists in checking the chemistry's results related to the exploitation of semi-empirical methods; it provides theoretical data on the acidity of 2‑thioxanthine tautomers. To do this, the DFT method with the B3LYP functional, associa... Show More
  • Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase

    Dababrata Paul, Kiryong Hong, Md. Mostafizur Rahman, Shishir Kanti Pramanik, Tae Kyu Kim, Kwang-Woo Jung

    Issue: Volume 7, Issue 1, June 2019
    Pages: 56-64
    Received: 02 February 2019
    Accepted: 19 March 2019
    Published: 29 April 2019
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    Abstract: Gas-phase ion-molecule reactions of Ti+ with 1,1,1-trifluoroacetone were studied by laser ablation/molecular-beam method and density function theory calculations. In the reaction of the Ti+ ions with acetone, Ti+ ion insertion into the C=O bond is the preferred decomposition pathway and produce TiO+ predominantly. Substitution of CH3 in acetone mol... Show More
  • TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety

    Shimaa Abdel Halim Hussien

    Issue: Volume 7, Issue 1, June 2019
    Pages: 65-86
    Received: 28 January 2019
    Accepted: 21 March 2019
    Published: 17 May 2019
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    Abstract: The electronic structure and spectra of the studied compounds 1–4 are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–4 are non-planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, ... Show More
  • Optimization of Multiple Injection Strategy in Modified Common Rail Direct Injection Diesel Engine Powered with Palm Oil Methyl Ester

    Mahantesh Shivashimpi, Sidramappa Alur, Nagaraj Banapurmath, Uday Kapale

    Issue: Volume 7, Issue 1, June 2019
    Pages: 87-99
    Received: 21 March 2019
    Accepted: 28 April 2019
    Published: 26 May 2019
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    Abstract: In this investigation, the common rail direct injection (CRDI) single cylinder four stroke diesel engine has made to modify in terms of toroidal reentrant combustion chamber (TRCC) shape and 7 holes CRDI nozzle injector. The current experimental study objective is to optimization of multiple injection strategy (MIS) in modified CRDI diesel engine p... Show More
  • Synthesis and Characterization of Zn (II) and Mo (VI) Complexes of Schiff Base Derived from 2-Hydroxy-4-Methoxyacetophenone

    Hadiza Usman Abdullahi, Nuhu Abdullahi Mukhtar, Garba Yusuf Ali, Adamu Nadabo Panda

    Issue: Volume 7, Issue 1, June 2019
    Pages: 100-106
    Received: 20 January 2019
    Accepted: 12 April 2019
    Published: 06 June 2019
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    Abstract: The four complexes of zinc (II) and molybdenum (VI) with Schiff base derived from acylhydrazones have been prepared and characterized by elemental analysis, IR, 1H-NMR, thermal analysis and molar conductance studies. Both the two free hydrazones (ligands) that were synthesized acts as a tridentate dianionic ONO donor towards the four complex center... Show More