Highly effective synthesis of 3, 4-dihydropyrimidin-2 (1H)-ones using pyridinium-N-sulfonic acid bisulfate as a dual-functional catalyst 2 2 Acidic ionic liquid pyridinium-N-sulfonic acid bisulfate ([Py-SO3H][HSO4]) has effectively catalyzed the production of 3, 4-dihydropyrimidin-2 (1H)-ones via the condensation reaction of the arylaldehydes with β-ketoesters and urea under solvent-free conditions. Due to the dual-functionality of [Py-SO3H][HSO4] (bearing acidic and basic sites), it was highly effective and general catalyst for the reaction. Additionally, an attractive mechanism for the dual-functionality of the catalyst was proposed. 1 - 367 375 - - Sima Dehghani Department of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran Department of Chemistry, Payame Noor University, Iran shimaadehghan@yahoo.com - - Maria Merajoddin Department of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran Department of Chemistry, Payame Noor University, Iran maria.merajoddin@yahoo.com - - Abdolkarim Zare Department of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran Department of Chemistry, Payame Noor University, Iran abdolkarimzare@yahoo.com 3 4-Dihydropyrimidin-2 (1H)-one Acidic ionic liquid Dual-functional catalyst Pyridinium-N-sulfonic acid bisulfate (Py-SO3H][HSO4]) Solvent-free [1]. Wua T.Y., Su S.G., Gung S.T., Lin M.W., Lin Y.C, Ou-Yang W.C., Sun I.W., Lai C.A. J. Iran Chem. Soc., 2011, 8:149##[2]. Sakaebe H., Matsumoto H. Electrochem Commun, 2003, 5: 594##[3]. Gou S.P., Sun I.W. Electrochim Acta, 2008, 53:2538##[4]. Ue M., Takeda M., Toriumi A., Kominato A., Hagiwara R., Ito Y.J. Electrochem Soc., 2003, 150: A499##[5]. Chang J.K., Lee M.T., Tsai W.T., Deng M.J., Sun I.W. Chem. Mater., 2009, 21:2688##[6]. Hasaninejad A., Zare A., Shekouhy M., Ameri Rad. J. J. Comb. Chem., 2010, 12: 844##[7]. Youseftabar-Miri L., Hosseinjani-Pirdehi H. Asian J. Green Chem., 2017, 1:56##[8]. Zolfigol M.A., Khazaei A., Moosavi-Zare A.R., Zare A., Kruger H.G., Asgari Z., Khakyzadeh V., Kazem-Rostami M. J. Org. Chem., 2012, 77:3640##[9]. Sajjadifar S., Mohammadi-Aghdam S. Asian J. Green. Chem., 2017, 1:1##[10]. Abshirini Z., Zare A. Z. Naturforsch, 2018,73b:191##[11]. Vekariya R.L. J. Mol. Liq., 2017, 227:44##[12]. Rezayati S., Hajinasiri R., Hossaini Z., Abbaspour S. Asian J. Green Chem., 2018, 2:268##[13]. Moosavi-Zare A.R., Zolfigol M.A., Zarei M., Zare A., Khakyzadeh V., Hasaninejad A. Appl Catal A: Gen, 2013, 467:61##[14]. Mohammadi S., Abbasi M. Res. Chem. Intermed, 2015, 41:8877##[15]. Moosavi‐Zare A.R., Zolfigol M.A., Khaledian O., Khakyzadeh V. Darestani Farahani M., Gerhardus Kruger H. New J. Chem., 2014, 38:2342##[16]. Rezayati S., Rezaee Nezhad E., Hajinasiri R. Chin Chem. Lett., 2016, 27:974##[17]. Youseftabar-Miri L., Hosseinjani-Pirdehi H. Asian J. Green Chem., 2017, 1:56##[18]. Rezayati S., Salehi E., Hajinasiri R., Afshari Sharif Abad S. C. R. Chim., 2017, 20:554##[19]. Das P.J., Das D. Asian J. Green Chem., 2018, 2:11##[20]. Rezayati S., Sheikholeslami-Farahani F., Hossaini Z., Hajinasiri R., Afshari Sharif Abad S. Comb. Chem., 2016, 19:720##[21]. Poyafar F., Fallah-Mehrjardi M., Banitaba SH. Asian J. Green Chem., 2018, 2:96##[22]. Moosavi‐Zare A.R., Zolfigol M.A., Khaledian O., Khakyzadeh V. Chinese Journal of Catalysis, 2014, 35:573##[23]. Rezayati S., Sheikholeslami-Farahani F., Rostami-Charati F., Afshari Sharif Abad S. Rese. Chem. Intermed., 2016, 42:4097##[24]. Himaja M., Poppy D., Asif K. Int. J. Res. 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Synthesis, analysis and application of noble metal nanoparticles by Cucurbita pepo using different solvents 2 2 The synthesis of metal nanoparticles through biological approach is an important aspect of biotechnology. The biological method provides a feasible alternative as compared to chemical and physical methods. The synthesis of metal nanoparticles using plant derived materials is an effective method for the production of metal nanoparticles.This work reports the rapid biosynthesis of silver nanoparticles from plant extract Cucurbita pepo. The plant extract was prepared using two different solvents i.e. double distilled water and 70% ethanol by hot percolation method. The sample was subjected to different reaction conditions i.e. pH (3, 7, 9) and temperature (0 °C, r.t., 37 °C, 60 °C, 100°C). The preliminary characterization of nanoparticles was done by using UV-VIS spectrophotometer at different wavelengths on the basis of color of the sample obtained from different solvents. Confirmatory analysis of the synthesized silver nanoparticles were done by energy dispersion X-ray spectrometer (EDS) and transmission electron microscopy (TEM). These biosynthesized silver nanoparticles were used in the evaluation of antimicrobial activity that was done by Minimum Inhibitory concentration method against different pathogenic strains. The detection, analysis of presence of metal ions in the synthesized silver nanoparticles by using UV-VIS spectrophotometer at 630 nm. 1 - 376 398 - - Prabhpreet Kaur Department of Biotechnology, Guru Nanak Girls College, Model Town, Ludhiana, India Department of Biotechnology, Guru Nanak Girls India prabhpreet630@gmail.com - - Ratika Komal Department of Biotechnology, Guru Nanak Girls College, Model Town, Ludhiana, India Department of Biotechnology, Guru Nanak Girls India ratika.komal@gmail.com Transvermillion Silver nanoparticles Cucurbita pepo UV-VIS spectrophotometer Energy dispersion X-Ray Spectrometer (EDS) Transmission Electron Microscopy (TEM) Antimicrobial activity [1]. Iravani S., Korbe Kaudi H., Zoltaghari B. Research of Pharma Science, 2014, 916:385##[2]. Dibyender S., Datta R., Hannigan R. Developments in Environmental Science, 2011, 5:150##[3]. Kalirawana T.C., Sharma P., Joshi S.C. International Journal of Pharma and Bio Sciences, 2015, 6:772##[4]. Ghorbani-Choghamarani A., Mohmmadi M. Tahernia Z. Journal of the Iranian Chemical Society, 2019, 16:411##[5]. Annadhasan M., Muthukumarasamyvel T., Sankar Babu V.R., Rajendiran N. ACS Sustainable Chem. Eng., 2014, 2:887##[6]. Arya V., Komal R., Kaur M., Goyal A.. Pharmacologyonline, 2011, 3:118##

A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube 2 2 In this research, the interaction of the acrolein (Acr) molecule with the pristine and Ga‒doped boron phosphide nanotube (BPNTs) was investigated using the density functional theory (DFT). The electrical, quantum, thermodynamic properties, natural bond orbital (NBO), reduced density gradient (RDG), atom in molecule (AIM), and molecular electrostatic potential (MEP) for all studied models were calculated and analyzed. The results revealed that the thermodynamic parameters (∆H and ∆G) values for all studied models were negative and favorable in thermodynamic point of view. By doping the Ga atom and adsorbing Acr molecule, the HOMO, LUMO, gap energy, conductivity, and optical properties of the nanotube altered slightly from the original values. Whereas, the global hardness and chemical potential of the Ga-doped increased slightly from pristine state and the activity of system decreased slightly from the original state. In addition, the AIM parameters and RDG results showed that the covalent bonding interaction between Acr and BPNTs was so strong. 1 - 399 412 - - Mahdi Rezaei Sameti Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, 65174, Iran Department of Applied Chemistry, Faculty Iran mrsameti@gmail.com Acrolein BPNTs Ga doped DFT MEP [1]. Seaman V.Y., Bennett D.H., Cahill T.M. Environ. Sci. Technol., 2007, 41:6940##[2]. Woodruff T.J., Wells E.M., Holt E.W., Burgin D.E., Axelrad D.A. Env. Health Perspect, 2007, 115:410##[3]. Niosh Pocket Guide to Chemical Hazards, Department of Health and Human Services Centers for Disease Control and Prevention National Institute for Occupational Safety and Health, 2007##[4]. Benz L., Haubrich J., Quiller R.G., Friend C.M. Surface Sci., 2009, 603:1010##[5]. Abraham K., Andres S., Palavinskas R., Berg K., Appel K.E., Lampen A. Mol. Nutr. Food Res., 2011, 55:1277##[6]. Feng Z., Hu W., Hu Y., Tang M. Proc. National Academy. Sci., 2006, 103:15404##[7]. Gomes R., Meek M.E., Eggleton M. Concise International Chemical Assessment Document, World Health Organization, Geneva, 2002, 924153043X##[8]. Grafstrom R.C., Dypbukt J.M., Willey J.C., Sundqvist K., Edman C., Atzori L., Harris C.C. Cancer Res., 1988, 48:1717##[9]. Iijima S. Nature,1991, 354:56##[10]. Mirzaei M., Giahi M. Physica E., 2010, 42:1667##[11]. Rezaei‒Sameti M. Physica B., 2012, 407:22##[12]. Baei M.T., Moghimi M., Torabi Varasteh Moradi A. Comput. Theor. Chem., 2011, 972:14##[13]. Anurag S., Maya S., Neha T. J. Comp. Theo. Nanosci., 2012, 9:1693##[14]. Rezaei‒Sameti M. Phys. B., 2012, 407:3717##[15]. Rezaei Sameti M., Amirian B. Asian J. Nanosci. Mat., 2018, 1:262##[16]. Rezaei‒Sameti M. Quantum Matt.,2013, 2:396##[17]. Baei M.T. Monat. Chem. Mon., 2012, 143:881##[18]. Baei M.T., Ahmadi Peyghan A., Moghimi M. Monat. Chem. Mon., 2012, 143:1627##[19]. Mirzaei M., Meshkinfam M. Solid. State. Sci., 2011, 13:1926##[20]. Rezaei‒Sameti M. Arabian J. Chem., 2015, 8:168##[21]. Esrafili M.D. J. Fullerenes, Nanotubes.Carbon Nanostr., 2015, 23:142##[22]. Ahmadi Peyghan A., Baei M.T., Moghimi M., Hashemian S. J. Clust. Sci., 2013, 24:49##[23]. Beheshtian J., Baei M.T. Surface Sci., 2012, 606:981##[24]. Baei M.T., Varasteh Moradi A., Torabi P., Moghimi M. Monatsh. Für. Chem. Chem. Monthly., 2012, 143:37##[25]. Baei M.T., Varasteh Moradi A., Moghimi M., Torabi P. Comp. Theo. Chem., 2011, 967:179##[26]. Kanania Y., Baei M. T., Varasteh Moradia A., Soltanic A. Physica E., 2014, 59:66##[27]. Zahra Sayyad‒Alangi S., Baei M.T., Hashemian S. J. Sulfur Chem., 2013, 34:407##[28]. Zahra Sayyad‒Alangi S., Hashemian S., Baei M. T. J. Phosphorus, Sulfur, Silicon Related Elements., 2014, 189:453##[29]. Soltani A., Ramezani Taghartapeh M., Mighani H., Pahlevani A.A., Mashkoor R. App. Surface Sci., 2012, 259:637##[30]. Soleymanabadi H., Kamfiroozi M., Ahmadi A. J. Mol. Model., 2012, 18:2343##[31]. Rezaei‒Sameti M., Saki F. Phys. Chem. Res., 2015, 3:265##[32]. Rezaei‒Sameti M., Dadfar E. A. Iranian J. hys. Res., 2015, 15:41##[33]. Rezaei‒Sameti M., Yaghoobi S. Comp. Condens Mat., 2015, 3:21##[34]. Bader R.F.W. Acc. Chem. Res., 1985, 18:9##[35]. Biegler‐König F., Schönbohm J. J. Computational Chem., 2002, 23:1489##[36]. Shahabi M., Raissi H. J. Incl. Phenom. MAcrocyc. Chem., 2016, 84:99##[37]. Johnson E. R., Keinan S., Mori‒Sanchez P. J. Am. Chem. Soc., 2010, 132:6498##[38]. Runge E., Gross E. K. U. Phy. Rev. Lett., 1984, 52:997##

Highly effectual synthesis of 4H-pyrano [2, 3-c] pyrazoles using N1, N1, N2, N2-tetramethyl-N1, N2-bis (sulfo) ethane-1, 2-diaminium trifluoroacetate as a dual-functional catalyst 2 2 In this research study, highly effective preparation of 4H-pyrano[2, 3-c]pyrazoles was discussed. The one-pot multi-component reaction between the malononitrile, arylaldehydes and 3-methyl-1-phenyl-1H-pyrazol-5 (4H)-one using protic acidic ionic liquid N1, N1, N2, N2-tetramethyl-N1, N2-bis (sulfo) ethane-1, 2-diaminium trifluoroacetate ([TMBSED][TFA]2) under the mild and solvent-free conditions have furnished the title compounds with high yields in short times. Additionally, an attractive mechanism considering dual-functionality of the catalyst was proposed ([TMBSED][TFA]2 with acidic and basic sites). 1 - 413 420 - - Mostafa Karami Department of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran Department of Chemistry, Payame Noor University, Iran mkarami64@yahoo.com - - Maryam Maghsoudi Department of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran Department of Chemistry, Payame Noor University, Iran - - Maria Merajoddin Department of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran Department of Chemistry, Payame Noor University, Iran maria.merajoddin@yahoo.com - - Abdolkarim Zare Department of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran Department of Chemistry, Payame Noor University, Iran abdolkarimzare@yahoo.com 4H-pyrano[2 3-c]pyrazole Protic acidic ionic liquid N1 N1 N2 N2-tetramethyl-N1 N2-bis (sulfo) ethane-1 2-diaminium trifluoroacetate ([TMBSED][TFA]2) Arylaldehyde 3-methyl-1-phenyl-1H-pyrazol-5 (4H)-one [1]. 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Comparison of TiO2 nanoparticles impact with TiO2/CNTs nano hybrid on microbial community of staphylococcus 2 2 There has been an increase in carbon nanotubes (CNT) uses in different industries; however, its impact on the environment is still under a vast consideration and investigation. In this research study, the soil with staphylococcus has been exposed to pure TiO2 and TiO2/CNT. Also, the community of the staphylococcus was studied using the scanning electron microscopy (SEM). It has been observed that, the microbial community has decreased tremendously after the titanium oxide was doped with CNT. This study suggests that, the TiO2/CNTs can be a much more effective potential material for altering the microbial community compared with the TiO2. These findings could be useful for creating antibacterial agents for the soil using TiO2/CNTs nano hubrid .Further investigation of the TiO2/CNTs mechanism could prove useful for industrial uses or altering microbial communities. 1 - 421 424 - - Ghazaleh Allaedini Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia Department of Chemical and Process Engineering, Malaysia jiny_ghazaleh@yahoo.com - - Siti Masrinda Tasirin Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia Department of Chemical and Process Engineering, Malaysia masrinda@ukm.edu.my TiO2 TiO2/CNTs microbial community effect of CNT Staphylococcus [1]. Harris L.G., Foster S.J., Richards R.G. Eur Cell Mater , 2002, 4:1##[2]. Roszak D.B., Colwell R.R. Microbiological Reviews, 1987, 51:365##[3]. Chudobova D., Dostalova S., Blazkova I., Michalek P., Ruttkay-Nedecky B., Sklenar M., Nejdl L. International journal of environmental research and public health , 2014, 11:3233##[4]. Von Nussbaum F., Brands M., Hinzen B., Weigand S., Häbich D. Angewandte Chemie International Edition, 2006, 45:5072##[5]. Kang S, Pinault M., Pfefferle D.L., Elimelech M. Langmuir, 2007, 23:8670##[6]. Tong Z., Bischoff M., Nies F.L., Myer P., Applegate B., Turco F.R. Environmental science & technology, 2012, 46:13471##[7]. Chung H., Son Y., Yoon T.K., Kim S., Kim W. Ecotoxicology and Environmental Safety, 2011, 74:569##[8]. Ozaki A. Assessing the Effects of Titanium Dioxide Nanoparticles on Microbial Communities in Stream Sediment Using Artificial Streams and High Throughput Screening. 2013##[9]. Tsuang Y.H., Sun J.S., Huang Y.C., Lu C.H., Chang W.H.S., Wang C.C. Artificial Organs, 2008, 32:167##[10]. Allaedini G., Aminayi P., Tasirin S.M. Chemical Engineering Research and Design, 2016, 112:163##[11]. Romero L., Binions R. Langmuir , 2013, 29:13542##[12]. Hardcastle F.D. Journal of the Arkansas Academy of Science, 2011, 65:43##[13]. Sadeghian S., Khanlari M.R. International Journal of Applied Physics and Mathematics, 2014, 4:363##

Antibacterial activity of magnesium oxide nanostructures prepared by hydrothermal method 2 2 In this research study, the magnesium oxide nanoparticles were synthesized using an inexpensive and simple hydrothermal method. A pure magnesium metal powder, de-ionized water, and hydrogen peroxide (H2O2) was utilized as the starting materials. The synthesized MgO was dense, uniformly distributed with a relatively spherical shape, without any cracks and voids as confirmed by the scaning electron microscopy (SEM) analysis. The structure was crystalline with a high purity. No other peak corresponding to any other material or metal could be ascertained from powder X-ray diffraction (XRD) pattern. The crystallite size of the prepared samples was found to be nearly 18 nm which was favorable for antibacterial activity. The antibacterial activity of MgO nanostructures was carried out by using disc diffusion method. The inhibition zones of diameters = 1 mm were observed in case of salmonella and Staphylococcus aureus, however, in case of E. Coli inhibition zones of diameter = 2 mm was obtained. 1 - 425 430 - - Shah Rukh Special Centre for Nanoscience, Department of Physics, NIT Srinagar, J&K, India-190006 Special Centre for Nanoscience, Department India srkrock234@gmail.com - - Ashaq Hussain Sofi Special Centre for Nanoscience, Department of Physics, NIT Srinagar, J&K, India-190006 Special Centre for Nanoscience, Department India shifs237@gmail.com - - Mohammad Ashraf Shah Special Centre for Nanoscience, Department of Physics, NIT Srinagar, J&K, India-190006 Special Centre for Nanoscience, Department India shah@nitsri.net - - Shayista Yousuf SSM College of Engineering and Technology, Baramulla, J&K, India-193121 SSM College of Engineering and Technology, India ar72985@gmail.com Hydrothermal method Disc diffusion method Antimicrobial activity [1]. Leung Y.H., Ng A.M., Xu X., Shen Z., Gethings L.A., Wong M.T., Lee P.K. Small, 2014, 10:1171##[2]. Krishnamoorthy K., Manivannan G., Kim S.J., Jeyasubramanian K., Premanathan M. Journal of Nanoparticle Research, 2012, 14:1063##[3]. Jin T., He Y. Journal of Nanoparticle Research, 2011, 13:6877##[4]. Bindhu M.R., Umadevi M., Micheal M.K., Arasu M.V., Al-Dhabi N.A. Materials Letters, 2016, 166:19##[5]. Zhu X., Wu D., Wang W., Tan F., Wong P. K., Wang X., Qiao X. Journal of Alloys and Compounds, 2016, 684:282##[6]. Karthik K., Dhanuskodi S., Kumar S.P., Gobinath C., Sivaramakrishnan S. Materials Letters, 2017, 206:217##[7]. Sundrarajan M., Suresh J., Gandhi R.R. Digest journal of nanomaterials and biostructures, 2012, 7:983##[8]. Tang Z.X., Fang X.J., Zhang Z.L., Zhou T., Zhang X.Y., Shi L.E. Brazilian Journal of Chemical Engineering, 2012, 29:775##[9]. Hirota K., Sugimoto M., Kato M., Tsukagoshi K., Tanigawa T., Sugimoto H. Ceramics International, 2010, 36:497##[10]. Rao Y., Wang W., Tan F., Cai Y., Lu J., Qiao X. Applied Surface Science, 2013, 284:726##[11]. Ohira T., Kawamura M., Fukuda M., Alvarez K., Özkal B., Yamamoto O. Journal of materials engineering and performance, 2010, 19:374##[12]. Rahman M.S., Rashid M.A. Oriental Pharm. Exp. Med., 2008, 8:47##[13]. Gokulakrishnan R., Ravikumar S., Raj J.A. Asian Pacific Journal of Tropical Disease, 2012, 2:411##[14]. Yamamoto O., Ohira T., Alvarez K., Fukuda, M. Materials Science and Engineering: B, 2010, 173:208##

Comparative investigations of synthesis TiO2 Nano-Particles from four different types of alcohols by Sol-Gel method and evaluation of their antibacterial activity 2 2 TiO2 nanoparticles were synthesized using a simple reaction of TiCl4 with different types of primary and secondary alcohols. Four different alcohols (ethanol, isopropyl, isobutyl, and isobentyl alcohol) were investigated. The experiments were carried out to compare the products of the reactions with different precursors. The gelatine products were calcined at 400 °C and at 1000 °C in a box furnace and the effect of calcination temperature on the feature of nano-particles was studied. The synthesized TiO2 nanoparticles were characterized using X-ray diffraction (XRD) and scanning electron microscopy (SEM). The results revealed that the average particle size was 8.9-18.4 nm. The antibacterial result of titanium dioxide nanoparticles at four types of bacteria was two gram-positive (Staphylococcus aureus and Streptococcus sp.) and two gram-negative (Escherichia coli and Klebsiella sp.). Also, nanoparticles titanium dioxide did not have any effect on these types of bacteria. The sol-gel method could be used for applications that involve nano-crystalline TiO2 with anatase phase with low cost and simple preparation. 1 - 431 438 - - Mariam Farag Ambaraka Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya Department of Chemistry, Faculty of Science, Libya farag.mariam@yahoo.com - - Fawzia Muftah Aljazwia Department of Botany, Faculty of Science, University of Benghazi, Benghazi, Libya Department of Botany, Faculty of Science, Libya fawziaaljazwia@gmail.com - - Randa Fawzi Alsupikhe Department of Botany, Faculty of Science, University of Benghazi, Benghazi, Libya Department of Botany, Faculty of Science, Libya r_supikhy@yahoo.com TiO2 nanoparticles Synthesis Sol-gel method alchols Antibacterial study [1]. Wolfgang G.K., SemmLer-Behnke M., Qasim Ch. Nano Today, 2010, 5:165##[2]. Baolin H., Juei J.T., Kong Y.L., Hanfan Liu. Journal of Molecular Catalysis A: Chemical, 2004, 221:121##[3]. Hee Dong J., Kim Seong-Kil. Materials Research Bulletin, 2001, 36:627##[4]. Sara M., Askari M., Sasani Ghamsari M. Journal of Materials Processing Technology, 2007, 189:296##[5]. Sundrarajan M., Gowri S. Chalcogenide Lett , 2011, 8:447##[6]. Samira B., Kamyar Sh., Bee Abd Hamid Sh. Journal of Chemistry 2013, 2013:5 pages##[7]. Sara M., Askari M., Sasani Ghamsari M. Journal of Materials Processing Technology, 2007, 189: 296##[8]. Mahmoud B., Masoud M., Sahar E. Journal of Theoretical and Applied Physics, 2017, 11:79##[9]. Surhayani Jefri SN., Abdullah A.H., Mohammad E.N. Asian Journal of Green Chemistry, 2019, 3:271##[10]. Azaroff L.V., Elements of X-Ray Crystallography, McGraw-Hill, New York, 1968, 552##[11]. Haider A.J., AL-Anbari R.H., Khadim G.R. TMREES, 2017, 119:332##[12]. Sirimahachai U., Phongpaichit S., Wongnawa S. Songklanakarin J Sci Technol., 2009, 31:517##[13]. Bonnet M., Massard C., Philippe V., Camares O., Awitor K.O. J. Biomater. Nanobiotechnol., 2015, 6: 213##[14]. Jahangirian H., Haron M. J., Ismail M. H. S., Rafiee-Moghaddam R., Afsah-Hejri L., Abdollahi Y., Rezayi M., Vafaei N. Digest J. Nanomater. Biostru., 2013, 8:1263##[15]. Mahdy S.A., Mohammed W.H., Emad H., Abdul Kareem H., Shamel R., Mahdi S. Journal of Babylon University/Pure and Applied Sciences/ 2017, 25:955##

A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT 2 2 Cannabicyclol, also called CBL, is one of the least known and studied isomer of cannabinoids in the cannabis plant, and it is the precursor of the different cannabinoids found in marijuana plant having with widespread medicinal use. In this work, the thermophysical properties of CBL such as, free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, and heat of formation were estimated using density functional theory for developing use as pharmaceutical pursues. In addition, the chemical reactivity properties including highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness, and electron affinity were evaluated. It was found that, the magnitude of HOMO was -8.98 and -8.53, LUMO was 0.19, -0.31 and HOMO –LUMO gap was -9.17 and -8.22 eV of CBL and CBG, respectively. The vibrational spectrum and electronics spectrum were simulated for identification and characterization. These studies provided a proper and predictable data for further use in any chemical and pharmaceutical purpose. 1 - 439 447 - - Md Nuruzzaman Sarker Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh Department of Physics, European University Bangladesh nuruzzamansust@gmail.com - - Ajoy Kumer Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh Department of Chemistry, European University Bangladesh kumarajoy.cu@gmail.com - - Mohammad Jahidul Islam Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh Department of Physics, European University Bangladesh jahidulkhan106490@gmail.com - - Sunanda Paul Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, Hathazari-4334, Bangladesh Department of Biochemistry and Molecular Bangladesh paulsunanda.bmb@gmail.com Cannabis HOMO LUMO DFT vibrational spectrum and electronics spectrum [1]. Andre C.M.H., Francois j. Frontiers in plant science, 2016, 7:19##[2]. Butsic V.B., Jacob C. Environmental Research Letters, 2016, 11:044023##[3]. Mukherjee A., Chandra Roy S., De Bera S., Jiang H.E., Li, Li X., Li C.S., Bera S. Genetic Resources and Crop Evolution, 2008, 55:481##[4]. Christensen H.D.F., RoI Gidley J.T., Rosenfeld R., Boegli G., Testino L., Brine D.R., Pitt C.G., Wall M.E. Science, 1971, 172:165##[5]. Mariani J.J.B., Daniel H., Margaret L., Frances R. 2011. Drug and alcohol dependence, 2011, 113:249##[6]. Huestis M.A.G., David A., Heishman S.J., Preston K.L., Nelson R.A., Moolchan E.T., Frank, R.A. Archives of General Psychiatry, 2001, 58:322##[7]. Lane S.D.C., Don R., Tcheremissine O.V., Lieving L.M., Pietras C.J. Neuropsychopharmacology, 2005, 30:800##[8]. Fleming M.P.C., Robert C. J Int Hemp Assoc, 1998, 5:280##[9]. Kumar R.C., Pertwee R.G. Anaesthesia, 2001, 56:1059##[10]. Islam M.J., Kumer A., Sarker N., Paul S., Zannat A. Advanced Journal of Chemistry-Section A, 2019, 2:316##[11]. Islam M.J., Sarker N., Kumer A., Paul S. International journal of Advanced Biological and Biomedical Research, 2019, 7:318##[12]. Ajoy K., Ahmed B., Sharif M , Al-Mamun A. Asian journal of physical and chemical science, 2017, 4:1##[13]. Kumer A., Sarkar M., Nuruzzaman P.S. Eurasian Journal of Environmental Research, 2019, 3:1##[14]. Kumer A., Khan W. Proceeding of 8th international conference on green chemistry, 8th IUPAC Conference-2018, shangri-la hotel, bangkok, Thailand, 2018 ##[15]. Kumer A., Sarker M.N., Paul S. International Journal of Chemistry and Technology, 2019, 3:26##[16]. Kumer A., Sarker M.N., Paul S. Turkish Computational and Theoretical Chemistry, 2019, 3:59##[17]. Kumer A., Sarker M.N., Paul S., Zannat A. Advanced Journal of Chemistry-Section A, 2019, 2:190##[18]. Hossain M.I., Kumer A. Asian Journal of Physical and Chemical Sciences, 2017, 4:1##[19]. Hossain M.I., Kumer A. Asian journal of Chemical Science, 2017, 3:1##[20]. Hossain M.I., Kumer A., Begum S.H. Asian Journal of Physical and Chemical Science, 2018, 5:1##[21]. Howard A., McIver J., Collins J. Hypercube Inc., Waterloo; 1994##[22]. Tsuneda T.S., Suzuki J.W., Satoshi Hirao K. The Journal of Chemical Physics, 2010, 133: 174101##