Abstract
All-electron calculations based on density functional theory (DFT) for B6 −, [B6–NO]−, and [B6–NO–O2]− were done in gas and aqueous phases, in order to validate their feasibility as nanovehicle for drug delivery. The quantum descriptors reveal that the octahedral B6 − cluster shows semiconductor and magnetic behavior, low chemical reactivity, and zero polarity. On the other hand, bonding of the NO molecule with the B6 − cluster produces a complex where the physic-chemical properties do not suffer drastic alterations, except that the polarity increases and a reduction of the work function takes place. These results suggest that the new [B6–NO]− cluster can be applied for some biological function. Furthermore, the interaction between [B6–NO]− and O2 generates a geometric transition from octahedron to pentagonal bipyramid, where the NO molecule remains bonded and the O2 molecule is activated in such superoxide cluster.
Similar content being viewed by others
References
Grimes RN (2004) J Chem Edu 81:657
Drummond ML, Meunier V, Sumpter BG (2007) J Phys Chem A 111:6539
Sergeeva AP, Popov IA, Piazza ZA, Li WL, Romanescu C, Wang LS, Boldyre AI (2014) Acc Chem Res 47:1349
Hayami W, Shigeki Otani S (2011) J Phys Chem A 115:8204
ĎorĎovič V, Tošner Z, Uchman M, Zhigunov A, Reza M, Ruokolainen J, Pramanik G, Cígler P, Kalíková K, Gradzielski M, Matějíček P (2016) Langmuir 32:6713
Stoddart A (2014) Nature Chem 6:727
Mukherjee S, Thilagar P (2016) Chem Commun 52:1070
Hosmane, N. S. Boron Science. New Technologies and Applications. CRC Press, Francis & Taylor Group 2012.
Koshland Jr DE (1992) Science:258–1861
Mohadger Y, Roller MB, Gillham JK (1973) J Appl Polym Sci 17:2635
Aihara J (1978) J Am Chem Soc 100:3339
Greatrex R, Greenwood NN, Millikan MB (1988) J Chem Soc Dalton Trans:2335
Zdetsis AD (2008) Inorg Chem 47:8823
Schwoch D, Don B, Burg AB, Beaudet IA (1979) J Phys Chem 83:1465
Mckee ML (1989) J Phys Chem 93:3426
Tian SX (2005) J Phys Chem A 109:6580
Minyaev RM, Minkin VI, Gribanova TN, Starikov AG (2004) Russ Chem Bull, Int Edition 53:1159
Hanley L, Anderson SL (1987) J Phys Chem 91:5161
Hanley L, Whitten JL, Anderson SL (1988) J Phys Chem 92:5803
Ray AK, Howard IA, Kanal KM (1992) Phys Rev B 45:–14247
Kato H, Yamashita K, Morokuma K (1992) Chem Phys Lett 190:361
Niu J, Rao BK, Jena P (1997) J Chem Phys 107:132
Bonacic-Koutecky V, Fantucci P, Koutecky J (1991) Chem Rev 91:1035
Garcia-Molina R, Heredia-Avalos S, Abril I (2000) J Phys Condens Matter 12:5519
Boustani I (1994) Int J Quant Chem 52:1081
Ricca A, Bauschlicher Jr CW (1997) J Chem Phys 106:2317
Ricca A, Bauschlicher Jr CW (1996) Chem Phys:208–233
Gillery C, Linguerri R, Rosmus P, Maier JP (2005) J Phys Chem 219:467
Li QS, Jin HW (2002) J Phys Chem A 106:7042
Li QS, Jin Q, Luo Q, Tang AC, Yu JK, Zhang HX (2003) Int. J. Quant. Chem 94:269
Ma J, Li Z, Fan K, Zhou M (2003) Chem Phys Lett 372:708
Kawai R, Weare JH (1992) Chem Phys Lett 191:311
Gu FL, Yang X, Tang AC, Jiao HJ, Schleyer PVR (1998) J Comput Chem 19:203
Fowler JE, Ugalde JM (2000) J Phys Chem A 104:397
Ba Tai T, Minh Tm N, Tho Nguyen M (2012) Theor Chem Accounts 131:1241
Shinde R, Shukla A (2013) Eur Phys J D 67:98
Butler AR, Wiliams DL (1993) Chem Soc Rev 22:233
Moncada S, Palmer RMJ, Higgs EA (1991) Pharmacol Rev 43:109
Calver A, Collier J, Vallance P (1992) J Clin Invest 90(6):2548
Durante W, Sen AK, Sunahara FA (1988) Br J Pharmacol 94:463
Rees DD, Cellek S, Palmer RMJ, Moncada S (1990) BiochemBiophys Res Commun 173:541
Radi R, Beckman JS, Bush KM, Freeman BA (1991) Arch Biochem Biophys 288:481
Tsuneda, T. Density functional theory in quantum chemistry. Springer: Japan, 2014.
Gaussian 09, Revision C.01,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. Cioslowskiand D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
Heyd J, Scuseria G (2004) J Chem Phys 121:1187
Heyd J, Scuseria GE (2004) J Chem Phys 120:7274
Ditchfield R, Hehre WJ, Pople JA (1971) J Chem Phys 54:724
Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257
Geerlings P, De Proft F, Langenaeker W (2003) Chem Rev 103:1793
Lu, H.; Liu, Z.; Yan, X.; Li, D.; Parent, L.; Tian, H. Sci. Rep. 2016, 6, 24366(1)–(11)
Scrocco E, Tomasi J (1973) Top Curent Chem 42:95–170
Zhao Y, Truhlar DG (2008) Theor Chem Accounts 120:215
de Mel A, Murad F, Seifalian AM (2011) Chem Rev 111:5742
Li S. S. Semiconductor Physical Electronics, 2006, Second ed., Springer, USA
Ati M, Özdogan C, Güven ZB (2007) Int J Quantum Chem 107:729
Nguyen TQ, Sison Escaño MC, Kasai H (2010) J Phys Chem B 114:10017
Chigo Anota E, Escobedo Morales A, Hernández Cocoletzi H, López y López JG (2015) Phys E 74:538
Chigo Anota E, Cortes Arriagada D, Bautista Hernández A, Castro M (2017) Appl Surf Sci 400:283
Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55:117
Acknowledgments
This work was partially supported by projects: VIEP-BUAP (CHAE-ING17-G) and Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177). We thank the support given by the National Laboratory Supercomputing Southeast housed in the BUAP. M. Castro acknowledges financial support provided by DGAPA-UNAM, Project PAPIIT IN-212315, and from Facultad de Química, UNAM, under the PAIP-FQ program.
Author information
Authors and Affiliations
Corresponding authors
Electronic supplementary material
.
ESM 1
(DOC 5835 kb)
Rights and permissions
About this article
Cite this article
Chigo-Anota, E., Salazar Villanueva, M., Valdez, S. et al. In silico studies of the magnetic octahedral B6 − cluster—nitric oxide and [B6 −–NO]−–O2 interactions. Struct Chem 28, 1757–1764 (2017). https://doi.org/10.1007/s11224-017-0953-8
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11224-017-0953-8