Zobrazeno 1 - 10
of 36
pro vyhledávání: '"Ball, A."'
Autor:
Aloysus K. Lawong, David W. Ball
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 916:33-36
As part of a continuing study of new potential high energy materials, here we present results of calculations on cyclopropane molecules with three or more nitro groups. DFT calculations suggest that all molecules can exist as minimum-energy stationar
Autor:
Kelly Y. Mathews, David W. Ball
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 902:15-20
As part of a series of studies of aminonitroalkanes, here we present density functional theoretical calculations on the properties of three symmetrically substituted aminonitroethane molecules: aminonitroethane, diaminodinitroethane and triaminotrini
New potential high energy materials: High-level calculations on the properties of aminonitromethanes
Autor:
David W. Ball, Kelly Y. Mathews
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 868:78-81
In this study, we explore the possibility that methane substituted with one or two amino and nitro groups might act as high energy materials. G2 and G3 calculations were performed to determine optimized geometries, vibrational frequencies and spectra
Autor:
Sara L. Brunswick, David W. Ball
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 866:1-4
Although chlorate and perchlorate are well known as oxidizers, the study of organic chlorate and perchlorate compounds as potential high energy materials has not been explored. Here, we present molecular properties, including enthalpies of formation
Autor:
Ryan M. Richard, David W. Ball
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 851:284-293
Following our recent studies on strained boron substituted organic compounds, we follow up with a study on the thermodynamic properties of spiropentane and its boron containing derivatives. We have predicted the optimized structural parameters, vibra
Autor:
David W. Ball, Ryan M. Richard
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 823:6-15
Following our recent studies on cyclic boron compounds potential use as high energy materials, we calculate various properties of aminoborane, diaminoborane, and triaminoborane. Calculated properties include optimized geometries, enthalpies of format
Autor:
Ryan M. Richard, David W. Ball
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 814:91-98
As a follow-up to our three previous studies on high energy molecules, small cyclic and chain hydroboranes were considered; for this study, “small” is defined as three-membered boron rings, and two- and three- membered boron chains. Our results i
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 807:67-72
Following a recent study of boron-containing compounds for use as fuels, we follow up here with calculations of the thermodynamic properties of mixed boron–nitrogen compounds; specifically, two isomers of diazadiboretidine, cyclo -B 2 N 2 H 4 . The
Autor:
Ryan M. Richard, David W. Ball
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 806:113-120
As a follow-up to our paper on a carbon–boron–nitrogen three-membered ring, we present here the predicted structures, vibrational frequencies, and thermochemical properties of all possible mixed boron- and nitrogen-containing rings. Of the seven
Autor:
David W. Ball, Ryan M. Richard
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 806:165-170
As a follow-up to previous work on boron–nitrogen rings, four ab initio calculational methods were used to determine geometric, thermodynamic, and spectroscopic properties of azatriboretidine and triazaboretidine. Of the four possible conformations