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(searched for: (10.5155/eurjchem.11.4.324-333.2028))
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Published: 31 December 2020
European Journal of Chemistry, Volume 11, pp 324-333; https://doi.org/10.5155/eurjchem.11.4.324-333.2028

Abstract:
A combined theoretical and experimental investigation on a pharmaceutically important binary complex 3,3'-[(3-benzimidazolyl)methylene]bis(4-hydroxy-2H-1-benzopyran-2-one): 5-methyl-1,3-thiazol-2(3H)-imine is presented in this manuscript. The compound crystallizes in the monoclinic crystal system with space group Cc with unit cell parameters: a = 19.8151(8) Å, b = 15.2804(6) Å, c = 8.3950(4) Å, β = 94.0990(10)°, V = 2535.36(19) Å3, Z = 4, T = 296(2) K, μ(MoKα) = 0.184 mm-1, Dcalc = 1.490 g/cm3, 35833 reflections measured (5.332° ≤ 2Θ ≤ 56.678°), 6168 unique (Rint = 0.0467, Rsigma = 0.0388) which were used in all calculations. The final R1 was 0.0435 (I > 2σ(I)) and wR2 was 0.1073 (all data). The crystal structure has been determined by the conventional X-ray diffraction method, solved by direct methods and refined by the full matrix least squares procedure. Intramolecular hydrogen bonding of the type C–H⋅⋅⋅O and O–H⋅⋅⋅O is present and the crystal structure stabilizes via N–H…O, C–H…N and O–H…N intermolecular interactions. The optimized structural parameters have been compared and the parameters like ionization potential, electron affinity, global hardness, electron chemical potential, electronegativity, and global electrophilicity based on HOMO and LUMO energy values were calculated at B3LYP/6-311G(d,p) level of theory for a better understanding of the structural properties of the binary complex.
Huang Yuanyuan, Bai Fang, Gao Guowei, Men Jian
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Riya Dattaa, Ramya Vittalacharya, Bubbly S Gudennavar
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Ikram Dhouib, Philippe Guionneau, Stanislav Pechev, Tahar Mhiri, Zakaria Elaoud
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S. Saeed, N. Rashid, P. Jones, R. Hussain
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E.A. El-Sawi, T.B. Mostafa, H.A. Radwan
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A. Saeed, H. Rafique, U. Florke
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Z.Z. Donia, H. Boughzala, A. Driss
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A. Saeed, A. Mumtaz, U. Florke
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J.N. Low, L.M.N.B.F. Santos, C.F.R.A.C. Lima, P. Brandao, L.R. Gomes
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John Nicholson Low
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M.A. Mohamed, E.K.A. Abdelall, Y.H. Zaki, A.O. Abdelhamid
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M.A. El-Apasery, S.M. Al-Mousawi, M.H. Elnagdi
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G. Binzet, U. Florke, N. Kulcu, H. Arslan
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A. Hameed, A. Anwar, S. Yousaf, K.M. Khan, F.Z. Basha
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A. Hameed, A. Anwar, S. Yousaf, K.M. Khan, F.Z. Basha
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G. Binzet, U. Florke, N. Kulcu, H. Arslan
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M. Ziaulla, M.N. Manjunatha, K.R. Nagasundra, N.S. Begum
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S. Saeed, N. Rashid, M. Ali, R. Hussain, P. Jones
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Vitor H. Rodrigues, Maria M. R. R. Costa, Etelvina M. Gomes, Dmitry Isakov, Michael S. Belsley
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Susma Das, Shilpika Khanikar, Shunan Kaping, Jayanti Datta Roy, Arnab Sen, Philippe Helissey
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Kazuki Ogata, Atsushi Nagasawa, Noriyuki Yonezawa, Akiko Okamoto
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Anastasiia M. Mishura, Anna S. Sklyarova, Dmitriy I. Sharapa, Igor’ A. Levandovsky, Michael Serafin, Andrey A. Fokin, Vladimir N. Rodionov
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Ikram Dhouib, Philippe Guionneau, Tahar Mhiri, Zakaria Elaoud
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Federica Castriconi, Marco Paolino, Germano Giuliani, Maurizio Anzini, Giuseppe Campiani, Laura Mennuni, Chiara Sabatini, Marco Lanza, Gianfranco Caselli, Francesca De Rienzo, et al.
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Masaki Ichitani, Soh-Ichi Kitoh, Keiko Tanaka, Shuhei Fujinami, Mitsuhiro Suda, Mitsunori Honda, Akio Kuwae, Kazuhiko Hanai, Ko-Ki Kunimoto
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Iryna O. Lebedyeva, Sean M. Sileno, Kunal Patel, Ion Ghivririga, Peter J. Steel, Alan R. Katritzky
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K. Ramalingam, R. Thiruneelakandan, G. Bocelli, L. Righi
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Z. Repicka, M. Puchonova, L. Husarikova, J. Moncol, M. Koman, M. Mazur, D. Valigura
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M. Ghandi, P. Asgari, A. Taheri, A. Abbasi
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Patrick Ferland, Kathleen E. Prosser, Jeremy L. Bourque, Ian C. Edwards, Nathan S. Hamilton, Lori E. Joyce, Mathew C. Finniss, Scott R. Yorke, Christopher M. Vogels, Frédéric-Georges Fontaine, et al.
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Patrick Ferland, Kathleen E. Prosser, Jeremy L. Bourque, Ian C. Edwards, Nathan S. Hamilton, Lori E. Joyce, Mathew C. Finniss, Scott R. Yorke, Christopher M. Vogels, Frédéric-Georges Fontaine, et al.
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Andrii Vakulka, Evgeny Goreshnik
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Andrii Vakulka, Evgeny Goreshnik
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E.S. Aazam, M.P. Coles
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K.A. Al-Farhan, I. Warad, S.I. Al-Resayes, M.M. Fouda, M. Ghazzali
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J.L.S. Doimeadios
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S. Saeed, N. Rashid, P.G. Jones, R. Hussain, M.H. Bhatti
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W. Ginzinger, V.B. Arion, G. Giester, M. Galanski, B.K. Keppler
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P.T. Todorov, R.N. Petrova, E.D. Naydenova, B.L. Shivachev
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Agnieszka Chylewska, Artur Sikorski, Aleksandra Dąbrowska, Lech Chmurzyński
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M. Toma, A. Sanchez, M.S. Gracia-Tasende, J.S. Casas, J. Sordo, E.E. Castellano, J. Ellena
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M. Toma, A. Sanchez, M.S. Gracia-Tasende, J.S. Casas, J. Sordo, E.E. Castellano, J. Ellena
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Yu.M. Chumakov, Yu.A. Simonov, M. Grozav, M. Crisan, G. Bocelli, A.A. Yakovenko, D. Lyubetsky
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Yu.M. Chumakov, Yu.A. Simonov, M. Grozav, M. Crisan, G. Bocelli, A.A. Yakovenko, D. Lyubetsky
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M. Sladkovicova, P. Mach, L. Smrcok, H. Rundlof
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A. Ahmedova, M.G.F. Vaz, S. Ciattini, G. Gochev, A. Caneschi, M. Mitewa
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M. Toma, A. Sanchez, J.S. Casas, J. Sordo, M.S. Garcia-Tasende, E.E. Castellano, J. Ellena, I. Berdan
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Matthew Wood, Ivan Bernal, Roger Lalancette
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