Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 4
284
Views
30
CrossRef citations to date
0
Altmetric
Research Articles

Interaction of different types of nanocages (Al12N12, Al12P12, B12N12, Be12O12, Mg12O12, Si12C12 and C24) with HCN and ClCN: DFT, TD-DFT, QTAIM, and NBO calculations

ORCID Icon, &
Article: 1626506 | Received 19 Jan 2019, Accepted 22 May 2019, Published online: 14 Jun 2019

References

  • M.E. Moragues, A. Toscani, F. Sancenón, R. Martínez-Máñez, A.J.P. White, and J.D.E.T. Wilton-Ely, J. Am. Chem. Soc. 136 (34), 11930 (2014) ; J. Koskela, J. Sarfraz, P. Ihalainen, A. Määttänen, P. Pulkkinen, H. Tenhu, T. Nieminen, A. Kilpelä, and J. Peltonen, Sens. Actuator B-Chem. 218, 89 (2015); L.B. Shi, Y.P. Wang, and H.K. Dong, Appl. Surf. Sci. 329, 330 (2015); R. Zhou, G. Hu, R. Yu, C. Pan, and Z.L. Wang, Nano Energy 12, 588 (2015); H.-K. Dong, Y.-P. Wang, and L.B. Shi, Surf. Rev. Lett. 23 (01), 1550095 (2016); H.-M. Huang, H.-Y. Li, X.-X. Wang, and X. Guo, Sens. Actuator B-Chem. 238, 16 (2017); P. Pakravan and S. Amir Siadati, J. Mol. Graph. Modell. 75, 80 (2017); M. Chen, R. Chen, Y. Shi, J. Wang, Y. Cheng, Y. Li, X. Gao, Y. Yan, J.Z. Sun, and A. Qin, Adv. Funct. Mater. (2018); Z. Jingbin, L. Min, L. Ao, F. Fan, Z. Teng, D. Wei, L. Mengmeng, G. Mingfu, C.-Y. Wen, and Y. Yadong, Adv. Funct. Mater. 28 (26), 1800515 (2018); E. Vessally, R. Moladoust, S.M. Mousavi-Khoshdel, M.D. Esrafili, A. Hosseinian, and L. Edjlali, Thin Solid Films 645, 363 (2018); J. Wang, H. Wang, S. Yang, H. Tian, Y. Liu, and B. Sun, Food Anal. Methods 11 (5), 1398 (2018). doi: 10.1021/ja507014a
  • C.W. Scheele, Experiment concerning the coloring substance in Berlin blue), Kungliga Svenska Vetenskapsakademiens handlingar, 264 (1782).
  • J.A. Romano Jr, J.A. Romano, H. Salem, B.J. Lukey, and B.J. Lukey, Chemical Warfare Agents: Chemistry, Pharmacology, Toxicology, and Therapeutics (CRC Press, Boca Raton, 2007).
  • M. Schnedlitz, Chemische Kampfstoffe: Geschichte, Eigenschaften, Wirkung (GRIN Verlag, München, 2008).
  • A.C. Allison, Man 53, 176 (1953) ; X. Yang and C. Shang, Water Res. 39 (9), 1709 (2005). doi: 10.2307/2793929
  • Y. Zhang, Y. Zhang, D. Zhang and C. Liu, J. Phys. Chem. B. 110 (10), 4671 (2006). doi: 10.1021/jp0602272
  • R.Q. Wu, M. Yang, Y.H. Lu, Y.P. Feng, Z.G. Huang and Q.Y. Wu, J. Phys. Chem. C. 112 (41), 15985 (2008). doi: 10.1021/jp804727c
  • A.A. Peyghan, N.L. Hadipour and Z. Bagheri, J. Phys. Chem. C. 117 (5), 2427 (2013). doi: 10.1021/jp312503h
  • J. Beheshtian, A.A. Peyghan and Z. Bagheri, J. Mol. Model. 19 (6), 2197 (2013). doi: 10.1007/s00894-012-1751-2
  • S.F. Rastegar, A.A. Peyghan and N.L. Hadipour, Appl. Surf. Sci. 265, 412 (2013). doi: 10.1016/j.apsusc.2012.11.021
  • W. Zhu, R. Esteban, A.G. Borisov, J.J. Baumberg, P. Nordlander, H.J. Lezec, J. Aizpurua, and K.B. Crozier, Nat. Commun. 7, 11495 (2016). doi:10.1038/ncomms11495.
  • M.T. Baei, M.R. Taghartapeh, A. Soltani, K.H. Amirabadi and N. Gholami, Russ. J. Phys. Chem. B. 11 (2), 354 (2017). doi: 10.1134/S1990793117020154
  • M.R. Sameti and H.J. Behbahani, Phys. Chem. Res. 6 (1), 31 (2018).
  • S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132 (15), 154104 (2010) ; S. Ehrlich, J. Moellmann, W. Reckien, T. Bredow, and S. Grimme, ChemPhysChem 12 (17), 3414 (2011). doi: 10.1063/1.3382344
  • S.F. Boys and F. Bernardi, Mol. Phys. 19 (1), 553 (1970). doi: 10.1080/00268977000101561
  • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, Gaussian 09, Revision D.01 (Gaussian, Inc., Wallingford, CT, 2013).
  • R.F. Bader, Atoms in Molecules (Wiley Online Library, 1990).
  • T. Lu and F. Chen, J. Comput. Chem. 33 (5), 580 (2012). doi: 10.1002/jcc.22885
  • N.M. O’boyle, A.L. Tenderholt and K.M. Langner, J. Comput. Chem. 29 (5), 839 (2008). doi: 10.1002/jcc.20823
  • E.K.U. Gross and W. Kohn, Adv. Quant. Chem. 21, 255 (1990) ; M.A.L. Marques and E.K.U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004). doi: 10.1016/S0065-3276(08)60600-0
  • J. Beheshtian, Z. Bagheri, M. Kamfiroozi, and A. Ahmadi, J. Mol. Model. 18 (6), 2653 (2012) ; X.F. Duan and L.W. Burggraf, J. Chem. Phys. 142 (3), 034303 (2015); M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka, and J. Sauer, Phys. Chem. Chem. Phys. 14 (8), 2849 (2012); F. Jensen and H. Toftlund, Chem. Phys. Lett. 201 (1–4), 89 (1993); V.V. Pokropivny and L.I. Ovsyannikova, Phys. Solid State 49 (3), 562 (2007); M. Solimannejad, H. Jouypazadeh, S. Kamalinahad, and M. Noormohammadbeigi, Phys. Chem. Res. 4 (4), 591 (2016). doi: 10.1007/s00894-011-1286-y
  • H. Jouypazadeh and H. Farrokhpour, J. Mol. Struct. 1164, 227 (2018). doi: 10.1016/j.molstruc.2018.03.051
  • E. Espinosa, I. Alkorta, J. Elguero and E. Molins, J. Chem. Phys. 117 (12), 5529 (2002). doi: 10.1063/1.1501133
  • P. Fallahi, H. Jouypazadeh and H. Farrokhpour, J. Mol. Liq. 260, 138 (2018). doi: 10.1016/j.molliq.2018.03.085

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.