A systematic theoretical investigation of the relationship between heats of detonation and NBO charges and 15N NMR chemical shifts of nitro groups in nitramines and nitro paraffins

Journal of Molecular Structure: THEOCHEM

Volumn 960, Issue 1-3, 2010, Pages 57-62

  Hernández Rivera, Samuel P ^a   Infante Castillo, Ricardo ^b  

^a UNIVERSITY OF PUERTO RICO   (Puerto Rico)

^b University of Puerto Rico Arecibo   (Puerto Rico)

Author keywords

15N NMR; Heats of detonation; Nitramines; Nitro charge; Nitro paraffins

Indexed keywords

EID: 77958151758     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.08.022     Document Type: Article

References (26)

1. Delpuech A., Cherville J. Propellants Explos. Pyrotech. 1979, 4:121.
2. Gao C., Gao S. J. Phys. Chem. B 2007, 111:12399.
3. Rice B.M., Hare J.J. J. Phys. Chem. 2002, 106:1770.
4. Zeman S. J. Hazard. Mater. A 2006, 132:155.
5. Rice B.M., Hare J.J. Thermochim. Acta 2002, 384:377.
6. Keshavarz M.H. J. Hazard. Mater. 2007, 142:54.
7. Lebedev Y.A., Miroshnichanko E.A., Knobel Y.K. 1970, Izdat Nauka, Moscow.
8. Meyer R., Köhler J., Homburg A. Explosives 2007, Wiley-VHC, Weinheim. 6th ed.
9. Reed A.E., Curtiss L.A., Weinhold F. Chem. Rev. 1988, 88:899.
10. Zhang C. J. Hazard. Mater. 2009, 161:21.
11. Zeman S. J. Energ. Mater. 1999, 17:305.
12. Infante-Castillo R., Hernandez-Rivera S.P. J. Mol. Struct.: THEOCHEM 2010, 940:124.
13. Keith T., Bader R. Chem. Phys. Lett. 1993, 179:479.
14. de Dios A.C., Manalo M.N. J. Mol. Struct.: THEOCHEM 2004, 675:1.
15. Infante-Castillo R., Hernandez-Rivera S.P. J. Mol. Struct. 2010, 968:6.
16. Infante-Castillo R., Hernandez-Rivera S.P. J. Mol. Struct. 2009, 917:158.
17. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas Ö., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J. Gaussian 09 (Revision A.1) 2009, Gaussian, Inc., Wallingford CT.
18. Beck A.D. J. Chem. Phys. 1993, 98:5648.
19. Lee C., Yang W., Parr R.C. Phys. Rev. 1988, B37:785.
20. E. D. Glendening, A. E. Reed, J. E. Carpenter, F. Weinhold, NBO version 3.1.
21. Menucci B., Tomasi J. J. Chem. Phys. 1997, 106:5151.
22. Bulusu S., Axenrod T., Autera J.R. Org. Magn. Reson. 1981, 16:52.
23. Infante-Castillo R., Hernández-Rivera S.P. Proc. SPIE 2006, 6201:62012F-1.
24. Zeman S. Thermochim. Acta 1999, 333:121.
25. Zeman S. Thermochim. Acta 2002, 384:137.
26. Pepekin V.I., Makhov M.N., Lebedev Y.A. Dokl. Akad. Nauk. SSSR 1977, 232:852.