Structural Properties of High-Energy N12C6 Molecules: Cyclic Hexamers of NCN.

作者: Nikko Ross , Douglas L. Strout

DOI: 10.1016/J.COMPTC.2015.10.016

关键词:

摘要: Molecules with high nitrogen content are of interest for their potential as high-energy materials. However, many molecules 100% unstable and dissociate low barriers, which limits practical applications. In the present study, cyclic hexamers basic unit NCN (70% by mass) studied to determine structural features bonding characteristics that lead more stable molecules. Double- triple-bonded units compared form contributes greater stability. Theoretical calculations using density functional theory couple-cluster carried out on a series N12C6 trends in Energetic trends, well differences between DFT coupled-cluster theory, calculated discussed.

参考文章(39)
Laura Gagliardi, Stefano Evangelisti, Per-Olof Widmark, Björn O. Roos, A theoretical study of the N8 cubane to N8 pentalene isomerization reaction Theoretical Chemistry Accounts. ,vol. 97, pp. 136- 142 ,(1997) , 10.1007/S002140050246
Thomas M. Klapötke, Heinrich Nöth, Thomas Schütt, Marcus Warchhold, Tetraphenylphosphonium Hexaazidoarsenate(V): The First Structurally Characterized Binary AsV–Azide Species Angewandte Chemie. ,vol. 39, pp. 2108- 2109 ,(2000) , 10.1002/1521-3773(20000616)39:12<2108::AID-ANIE2108>3.0.CO;2-F
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Hongwei Zhou, Ning-Bew Wong, Ge Zhou, Anmin Tian, What makes the cylinder-shaped N72 cage stable? Journal of Physical Chemistry A. ,vol. 110, pp. 7441- 7446 ,(2006) , 10.1021/JP062214U
Thomas M. Klapötke, Axel Schulz, John McNamara, Preparation, characterization and ab initio computation of the first binary antimony azide, Sb(N3)3 Journal of The Chemical Society-dalton Transactions. pp. 2985- 2987 ,(1996) , 10.1039/DT9960002985
Gustavo E. Scuseria, Curtis L. Janssen, Henry F. Schaefer, An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations The Journal of Chemical Physics. ,vol. 89, pp. 7382- 7387 ,(1988) , 10.1063/1.455269
Hongwei Zhou, Ning-Bew Wong, Ge Zhou, Anmin Tian, Theoretical Study on “Multilayer” Nitrogen Cages Journal of Physical Chemistry A. ,vol. 110, pp. 3845- 3852 ,(2006) , 10.1021/JP056435W
Carlo Adamo, Vincenzo Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model Journal of Chemical Physics. ,vol. 110, pp. 6158- 6170 ,(1999) , 10.1063/1.478522
Kasha Casey, Jessica Thomas, Kiara Fairman, Douglas L. Strout, Stability and Dissociation Energies of Open-Chain N4C2. Journal of Chemical Theory and Computation. ,vol. 4, pp. 1423- 1427 ,(2008) , 10.1021/CT8001943