Abstract
Interactions and natural bond orbital analysis of cyclopropylpiperazine(cppp) and B- or Al-doped C60 fullerenes are investigated by quantum mechanical calculations. The structural and electronic properties, such as NH stretching vibrations, nuclear magnetic shielding tensors of 27Al and 11B nuclei or the energy gap are also investigated. All calculations are carried out in the gas phase and water media. Results of the bond order and the binding energy suggest that chemisorption occurs between the cppp nitrogen atom and boron or aluminum atoms of fullerenes. The Alcomplex in water is foundto have the highest binding energy. Further, AlC59…cppp complexes have a slightly higher kinetic stability and a low chemical reactivity. However, BC59…cppp works as a function-type sensor for cppp.
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R. Singh and J. W. Lillard. Exp. Mol. Pathol., 2009, 86, 215–223.
J. Shi, H. Zhang, L. Wang, L. Li, H. Wang, Z. Wang, Z. Li, C. Chen, L. Hou, C. Zhang, and Z. Zhang. Biomaterials, 2013, 34, 251–261.
R. Bakry, R. M. Vallant, M. Najam–ul–Haq, M. Rainer, Z. Szabo, Ch. W. Huck, and G. K. Bonn. Int. J. Nanomed., 2007, 2, 639–649.
J. Shi, B. Wang, L. Wang, T. Lu, Y. Fu, H. Zhang, and Z. Zhang. J. Controlled Release, 2016, 235, 245–258.
A. Ray, K. Kundu, K. Kundu, S. K. Nayak, and S. Bhattacharya. J. Mol. Liq., 2016, 220, 92–100.
C. Parlak, Ö. Alver, and P. Ramasami. Main Group Met. Chem., 2016, 39, 145–150.
M. K. Hazrati and N. L. Hadipour. Physics Lett. A, 2016, 380, 937–941.
S. Bashiri, E. Vessally, A. Bekhradnia, A. Hosseinian, and L. Edjlali. Vacuum, 2017, 136, 156–162.
A. A. Peyghan, M. Noei, and S. Yourdkhani. Superlattices Microstruct., 2013, 59, 115–122.
S. F. Rastegar, A. A. Peyghan, H. Ghenaatian, and N. L. Hadipour. Appl. Surf. Sci., 2013, 274, 217–220.
J. F. Lau, C. B. Jeppesen, K. Rimvall, and R. Hohlweg. Bioorg. Med. Chem. Lett., 2006, 16, 5303–5308.
E. L. Meredith, O. Ardayfio, K. Beattie, et. al. J. Med. Chem., 2010, 53, 5400–5421.
B. D. Allison, N. I. Carruthers, C. A. Grice, and M. A. Letavic. Cyclopropyl amines as modulators of the histamine H3 receptor. US Patent, 0066821 A1, 2007.
S. H. Woo, R. W. Vivian, and J. O. Link. Sulfonamide compounds as cysteine protease inhibitors. US Patent, 0233909 A1, 2009.
H. Rast, M. Scheer, and W. Hallenbach. N–oxides as antibacterial agents. US Patent, 6114351, 2000.
K. Yamashita, T. Yamane, S. Sakashita, K. Fujii, and Y. Saka. Treatment of disease caused by infection of helicobacter. US Patent, 5981522, 1999.
D. A. Scott, K. J. Bell, C. T. Campbell, D. J. Cook, L. A. Dakin, D. J. Del Valle, L. Drew, T. W. Gero, M. M. Hattersley, C. A. Omer, B. Tyurin, and X. Zheng. Bioorg. Med. Chem. Lett., 2009, 19, 701–705.
G. Keşan, Ö. Alver, M. Bilge, and C. Parlak. J. Struct. Chem., 2013, 54, 1044–1054.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al. Gaussian 09, Revision A.1. Gaussian Inc., Wallingford, CT, 2009.
T. Lu and F. Chen. J. Comput. Chem., 2012, 33, 580–592.
K. L. Ameta and A. Penoni. Heterogeneous catalysis: A versatile tool for the synthesis of bioactive heterocycles. CRC Press, Taylor & Francis Group, Boca Raton, 2015.
F. Hassani and H. Tavakol. Sens. Actuators, B, 2014, 196, 624–630.
Z. Mahdavifar and M. Poulad. Sens. Actuators, B, 2014, 205, 26–38.
S. K. Seth, G. Chandra Maity, and T. Kar. J. Mol. Struct., 2011, 1000, 120–126.
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Original Russian Text © 2018 M. Bilge.
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 59, No. 6, pp. 1321–1325, July-August, 2018.
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Bilge, M. A Dft Investigation of the Interaction of B- And Al-Doped C60 Fullerenes with Cyclopropylpipezarine. J Struct Chem 59, 1271–1275 (2018). https://doi.org/10.1134/S0022476618060045
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DOI: https://doi.org/10.1134/S0022476618060045