[1] E. M. Braud, M. R. Nourrisson, A. Tonnerre, C. Picot, G. LeBaut, P. Renard, B. Pfeiffer, G. Tucker, Potential inhibitors of angiogenesis. Part I: 3-(imidazole-4(5)ylmethylene)indolin-2-ones. J. Enzyme Inhib. Med. Chem. 18 (2003) 243.
[2] F. Matloubi Moghaddam, L. Hojabri, S. Taheri, P. Pirani, A Tandem Aldol-Diels-Alder Reaction Accelerated in Water: An Approach to the Catalyst-Free One-Pot Synthesis of Spiro Thio-Oxindoles. J. Iran. Chem. Soc. 7 (2010) 781.
[3] X. Cheng, J. Wei, Q. Ge, D. Xing, X. Zhou, Y. Qian, G. Jiang, The optimized drug delivery systems of treating cancer bone metastatic osteolysis with nanomaterials, Drug Delivery 28 (1) (2021) 37.
[4] (a) S. Ölgen, Comparison of some 3-(substituted-benzylidene)-1,3-dihydro-indolin derivatives as ligands of tyrosine kinase based on binding mode studies and biological assay. Arch. Pharm. Res. 29: (2006) 1006. (b) S. Ölgen, E. Akaho, D. Nebioglu, Synthesis and anti-tyrosine kinase activity of 3-(substituted-benzylidene)-1, 3-dihydro-indolin derivatives: investigation of their role against p60c-Src receptor tyrosine kinase with the application of receptor docking studies. Il Farmaco 60 (2005) 497.
[5] S.Z. Sayyed-Alangi, M. Koohi, H. Sajjadi-Ghotabadi, Computational study of solvent effects on characterizations of (E)-3-X-Indoline-2-thiones derivatives as antivirus and anticancer compounds, Bull. Korean Chem. Soc. 36 (2015) 1985.
[6] (a) F. Matloubi Moghaddam, B. Ghanbari, M. Behzadi, M. H. Baghersad, Synthesis of Tetrahydrothiopyrano[2,3–b]indole [60]Fullerene Derivatives via Hetero-Diels–Alder Reaction of C60 and α,β-Unsaturated Indole-2–thiones, J. Heterocycl. Chem. 54 (2017) 911. (b) S. Deguchi, R.G. Alargova, K. Tsujii, Stable dispersions of fullerenes, C60 and C70, in water preparation and characterization, Langmuir 17 (2001) 6013.
[7] P.G. Gassman, T.J. van Bergen, P.D. Gilbert, W.C. Jr Berkeley, General method for the synthesis of indoles, J. Am. Chem. Soc. 96 (1974) 5495.
[8] S.-Y. Tang, J. Shi, Q.-X. Guo, Accurate prediction of rate constants of Diels-Alder reactions and application to design of Diels-Alder ligation. Org. Biomol. Chem. 10 (2012) 2673.
[9] H. Prinzbach, A. Weller, P. Landenberger, F. Wahl, J. Worth, L. T. Scott, M. Gelmont, D. Olevano, B. Issendorff, Gas-Phase Production and Photoelectron Spectroscopy of the Smallest Fullerene, C20. Nature 407 (2000) 60.
[10] B. Kräutler, J. Maynollo, Diels-Alder reactions of the [60]fullerene functionalizing a carbon sphere with flexibly and with rigidly bound addends, Tetrahedron 52 (1996) 5033.
[11] (a) Z. Shariatinia, S. Shahidi, A DFT study on the physical adsorption of cyclophosphamide derivatives on the surface of fullerene C60 nanocage, J. Mol. Graph. Model. 52 (2014) 71. (b) V. Campisciano, S. Riela, R. Noto, M. Gruttadauria, F. Giacalone, Efficient microwave-mediated synthesis of fullerene acceptors for organic photovoltaics, RSC Adv. 4(108) (2014) 63200.
[12] X. Cheng, J. Wei, Q. Ge, D. Xing, X. Zhou, Y. Qian, G. Jiang, The optimized drug delivery systems of treating cancer bone metastatic osteolysis with nanomaterials, 28 (2021) 37.
[13] M. Koohi, S. Soleimani-Amiri, M. Shariati, Novel X- and Y-substituted heterofullerenes X4Y4C12 developed from the nanocage C20, where X = B, Al, Ga, Si and Y = N, P, As, Ge: a comparative investigation on their structural, stability, and electronic properties at DFT, Struct. Chem. 29(3) (2018) 909.
[14] H. Ueno, H. Kawakami, K. Nakagawa, H. Okada, N. Ikuma, S. Aoyagi, K. Kokubo, Y. Matsuo, T. Oshima, Kinetic Study of the Diels−Alder Reaction of Li+@C60 with Cyclohexadiene: Greatly Increased Reaction Rate by Encapsulated Li+, J. Am. Chem. Soc. 136 (2014) 11162.
[15] (a) M. Asnaashariisfahani, E. Abdulkareem Mahmood, M. R. Poor Heravi, S. Habibzadeh, A. G. Ebadi, S. Mohammadi-Aghdam, Solvent effect on cycloaddition of C20 nanofullerene with indoline-2-one, at DFT, J. Phys. Org. Chem. 35 (2022) e4354. (b) A. A. B. Yosef Kinani, E. Abdulkareem Mahmood, S. M. Shoaei, M. R. Poor Heravi, S. Habibzadeh, A. G. Ebadi, I. Amini, E. Vessally, The chemical reaction of thioindole and [20] fullerene and the use of DFT to estimate some quantum chemical descriptors, J. Sulfur Chem. 44 (1) (2023) 52. (c) J. Azamat, M. R. Poor Heravi, S. Habibzadeh, A. G. Ebadi, S. M. Shoaei, E. Vessally, Hetero Diels–Alder cycloadduct of Anti-Tumor (E)-3-X-indoline-2-thiones with C20 fullerene as drug delivery in solution vs. gas phase: A DFT survey, Inorg. Chem. Commun. 139 (2022) 109353.
[16] (a) M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, General atomic and molecular electronic structure system, J. Comput. Chem., 14 (11) (1993) 1347. (b) A. L. Sobolewski, W. Domcke, Ab Initio Investigation of the Structure and Spectroscopy of Hydronium−Water Clusters, J. Phys. Chem. A 106 (2002) 4158.
[17] (a) A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A 38 (1988) 3098. (b) A. D. J. Becke, Density‐functional thermochemistry. III. The role of exact exchange, Chem. Phys. 98 (1993) 5648. (c) C. Lee, W. Yang, R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B 37 (1988) 785. (d) A. D. Becke, Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing, J. Chem. Phys. 104 (1996) 1040.
[18] M. J. Frisch, J. A. Pople, J. S. Binkley, Self-Consistent Molecular Orbital Methods 25: Supplementary Functions for Gaussian Basis Sets, J. Chem. Phys. 80 (1984) 3265.
[19] (a) C. Peng, H. B. Schlegel, Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States, Israel. J. Chem. 33 (1993) 449. (b) C. Peng, P. Y. Ayala, H. B. Schlegel, M. J. Frisch, Using redundant internal coordinates to optimize equilibrium geometries and transition states, J. Comput. Chem. 17 (1996) 49.
[20] R. A. Kendall, T. H. Jr. Dunning, R. J. Harrison, Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 96 (1992) 6796.
[21] (a) F. Weinhold, E. D. Glendening, NBO 7.0 Program Manual Natural Bond Orbital Analysis Programs. J. Comput. Chem. 33 (2012) 2363. (b) F. Weinhold, Natural Bond Orbital Analysis: A Critical Overview of Relationships to Alternative Bonding Perspectives. J. Comput. Chem. 33 (2012) 2363. (c) E. D. Glendening, C. R. Landis, F. Weinhold, Natural bond orbital methods. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2 (2012) 1. (d) G. Zhang, C. B. Musgrave, Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations. J. Phys. Chem. A 111 (2007) 1554. (e) F. Biegler–Kӧnig, J. Schönbohm, Update of the AIM2000-Program for atoms in molecules, J. Comp. Chem. 23 (2002) 1489.
[22] S. F. Boys, F. Bernardi, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 19 (1970) 553.
[23] M. Ghavami, M. Koohi, A. Ahmadi, H. Zandi, M. Z. Kassaee, Diastereoselective Synthesis of N-(p-Tosylsulfonyl)-2-Phenylaziridine Over a Novel Magnetically Recyclable Cu(II) Catalyst Accompanied with the N-Inversion Assessment at DFT, Comb. Chem. High. T. Scr. 17 (2014) 756.
[24] (a) M. Koohi, S. Soleimani-Amiri, M. Shariati, Novel X- and Y-substituted heterofullerenes X4Y4C12 developed from the nanocage C20, where X = B, Al, Ga, Si and Y = N, P, As, Ge: a comparative investigation on their structural, stability, and electronic properties at DFT. Struct. Chem. 29(3) (2018) 909. (b) M. T. Baei, M. Koohi, M. Shariati, Characterization of C20 fullerene and its isolated C20-nGen derivatives (n = 1-5) by alternating germanium atom(s) in equatorial position: A DFT survey. Heteroatom Chem. 29 (2018) e21410. (c) M. T. Baei, M. Koohi, M. Shariati, Structure, stability, and electronic properties of AlP nanocages evolved from the world's smallest caged fullerene C20: A computational study at DFT. J. Mol. Struct. 1159 (2018) 118. (d) S. Soleimani Amiri, M. Koohi, B. Mirza, Characterizations of B, and N heteroatoms as substitutional doping on structure, stability, and aromaticity of novel heterofullerenesevolvedfrom the smallest fullerene cage C20: A density functional theory perspective. J. Phys. Org. Chem. 29 (2016) 514. (e) M. Koohi, S. Soleimani Amiri, B. N. Haerizade, Substituent effect on structure, stability and aromaticity of novel BnNmC20-(n+m) heterofullerenes. J. Phys. Org. Chem. 30 (2017) e3682. (f) M. Koohi, M. Z. Kassaee, M. Ghavami, B. N. Haerizade, A. A. Ahmadi, C20-nGen heterofullerenes (n = 5 - 10) on focus: a density functional perspective. Monatsh. Chem. 146 (2015) 1409. (g) M. Koohi, S. Soleimani Amiri, M. Shariati, Silicon impacts on structure, stability and aromaticity of C20-nSin heterofullerenes (n = 1 - 10): a density functional perspective. J. Mol. Struct. 1127 (2017) 522. (h) M. Koohi, M. Shariati, S. Soleimani Amiri, A comparative study on the Ge6C14 heterofullerene nanocages: a density functional survey. J. Phys. Org. Chem. 30 (2017) e3678. (i) S. Soleimani-Amiri, M. Koohi, Z. Azizi, Characterization of nonsegregated C17Si3 heterofullerenic isomers using density functional theory method. J Chin Chem Soc 65 (2018) 1453.
[25] (a) S. A. Siadati, E. Vessally, A. Hosseinian, L. Edjlali, Possibility of sensing, adsorbing, and destructing the Tabun–2D–skeletal (Tabun nerve agent) by C20 fullerene and its boron and nitrogen doped derivatives. Synthetic Met 220 (2016) 606. (b) E. Vessally, S. A. Siadati, A. Hosseinian, L. Edjlali, Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the C20 fullerene and graphene segment. Talanta 162 (2017) 505. (c) E. Vessally, S. Soleimani–Amiri, A. Hosseinian, L. Edjlali, A. Bekhradnia, The Hartree–Fock exchange effect on the CO adsorption by the boron nitride nanocage. Physica E 87 (2017) 308. (d) K. Nejati, A. Hosseinian, E. Vessally, A. Bekhradnia, L. Edjlali, A comparative DFT study on the interaction of cathinone drug with BN nanotubes, nanocages, and nanosheets. Appl. Surf. Sci. 422 (2017) 763. (e) A. Hosseinian, E. Vessally, A. Bekhradnia, K. Nejati, G. Rahimpour, Benzoylethanamine drug interaction with the AlN nanosheet, nanotube and nanocage: Density functional theory studies. Thin Solid Films 640 (2017) 93.
[26] (a) A. Hosseinian, A. Bekhradnia, E. Vessally, L. Edjlali, M. D. Esrafili, A DFT study on the central–ring doped HBC nanographenes. J. Mol. Graph. Model. 73 (2017) 101. (b) A. Hosseinian, Z. Asadi, L. Edjlali, A. Bekhradnia, E. Vessally, NO2 sensing properties of a borazine doped nanographene: A DFT study. Comput. Theor. Chem. 1106 (2017) 36. (c) K. Nejati, A. Hosseinian, A. Bekhradnia, E. Vessally, L. Edjlali, Na–ion batteries based on the inorganic BN nanocluster anodes: DFT studies. J. Mol. Graph. Model. 74 (2017) 1. (d) B. Mirza, S. Soleimani-Amiri, M. Mirza, Reaching for [6]n SiC-cyclacenes and [6]n SiC-acenes: A DFT approach. J. Phys. Org. Chem. 31 (2017) 3754. (e) E. Vessally, S. Soleimani–Amiri, A. Hosseinian, L. Edjlali, A. Bekhradnia, A comparative computational study on the BN ring doped nanographenes. Appl. Surf. Sci. 396 (2017) 740. (f) K. Nejati, A. Hosseinian, L. Edjlali, E. Vessally, The effect of structural curvature on the cell voltage of BN nanotube based Na–ion batteries. J. Mol. Liq. 229 (2017) 167. (g) L. Safari, E. Vessally, A. Bekhradnia, A. Hosseinian, L. Edjlali, A DFT study on the sensitivity of two–dimensional BN nanosheet to nerve agents cyclosarin and tabun. Thin Solid Films, 623 (2017) 157. (d) M. Koohi, H. Bastami, Structure, stability, MEP, NICS, reactivity, and NBO of Si—Ge nanocages evolved from C20 fullerene at DFT. Monatshefte für Chemie – Chem. Mont. 151 (2020) 693.
[27] (a) E. Vessally, F. Behmagham, B. Massoumi, A. Hosseinian, L. Edjlali, Carbon nanocone as an electronic sensor for HCl gas: Quantum chemical analysis. Vacuum, 134 (2016) 40. (b) S. Bashiri, E. Vessally, A. Bekhradnia, A. Hosseinian, L. Edjlali, Utility of extrinsic [60] fullerenes as work function type sensors for amphetamine drug detection: DFT studies. Vacuum, 136 (2017) 156. (c) F. Behmagham, E. Vessally, B. Massoumi, A. Hosseinian, L. Edjlali, A computational study on the SO2 adsorption by the pristine, Al, and Si doped BN nanosheets, Superlattices Microstruct. 100 (2016) 350. (d) M. Koohi, M. Ghavami, B. N. Haerizade, H. Zandi, M. Z. Kassaee, Cyclacenes and short zigzag nanotubes with alternanting Ge―C bonds: theoretical impacts of Ge on the ground state, strain, and band gap. J. Phys. Org. Chem. 27 (2014) 735.
