Theoretical study of the structures and properties of cyclic nitramines: Tetranitrotetraazadecalin (TNAD) and its isomers

2005 ◽  
Vol 105 (1) ◽  
pp. 48-56 ◽  
Author(s):  
Ling Qiu ◽  
He Ming Xiao ◽  
Xue Hai Ju ◽  
Xue Dong Gong
Keyword(s):  
Theoretical Study ◽  
Structures And Properties ◽  
Cyclic Nitramines

Theoretical study on the electronic structures and properties of diindolocarbazole isomers

2014 ◽  
Vol 27 (12) ◽  
pp. 973-980 ◽  
Author(s):  
Xi Chen ◽  
Chui-Peng Kong ◽  
Fu-Quan Bai ◽  
Hong-Xing Zhang
Keyword(s):  
Electronic Structures ◽  
Theoretical Study ◽  
Structures And Properties

Nitro Derivatives of Silaprismanes as High-Energy Compounds: Theoretical Study

2019 ◽  
Vol 18 (03n04) ◽  
pp. 1940047
Author(s):  
M. A. Salem ◽  
M. A. Gimaldinova ◽  
A. I. Kochaev ◽  
K. P. Katin ◽  
R. V. Ryzhuk ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
High Energy ◽  
Ab Initio Study ◽  
Structures And Properties ◽  
Nitro Derivatives ◽  
Derivatives Of ◽  
Homo Lumo

We present ab initio study of structures and properties of silaprismanes Si[Formula: see text]H[Formula: see text] and their nitro derivatives Si[Formula: see text]H[Formula: see text]NO2 ([Formula: see text]–10). We found that silaprismane Si[Formula: see text]H9NO2 possesses the highest stability among all studied cages. Attached NO2 group results in weak decreasing of the HOMO–LUMO gap. The smaller prismanes bind with NO2 groups more strongly. The comparison between silaprismanes and carbon prismanes is also discussed.

Theoretical Study on Pyramidal C7N6–H3R3 Molecules

2019 ◽  
Vol 72 (7) ◽  
pp. 501 ◽  
Author(s):  
Bing He ◽  
Bingke Li ◽  
Hongwei Zhou
Keyword(s):  
Organic Chemistry ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Valence Bond ◽  
Reactive Site ◽  
Valence Bond Theory ◽  
The Core ◽  
Structures And Properties ◽  
Bonding Properties ◽  
Bond Theory

The pyramidal molecule C7N6H6 and its nine symmetric tri-substituted derivatives C7N6–H3R3 (R=OH, F, CN, N3, NH2, NO2, N=NH, N2H3, and C≡CH) were investigated computationally using the GAUSSIAN 09 program package. Natural bond orbital and atoms in molecules analyses, as well as valence bond theory were applied to investigate the bonding properties. In comparison to their well known analogues C6N7–R3, i.e. generic heptazines, it is found that these 10 molecules are all reactive. Further studies on the topological structures and ionization energy values indicate that the reactive site of the molecules is located at the carbon atom of the core frame. Even though C7N6–H3R3 are neutral molecules, the structures and properties of some are consistent with those of a carbanion, and indeed, they act like carbanions, or so-called carbanionoids. These carbanionoids may have an extensive impact in organic chemistry and organometallic chemistry.

Theoretical study of the structures and properties of SrSiAl2O3N2 and Ce4[Si4O4N6]O

2001 ◽  
Vol 343 (5-6) ◽  
pp. 622-626 ◽  
Author(s):  
Björn Winkler ◽  
Marek Hytha ◽  
Ute Hantsch ◽  
Victor Milman
Keyword(s):  
Theoretical Study ◽  
Structures And Properties

Theoretical study on the structures and properties of (Br2AlN3) n (n = 1–4) clusters

2013 ◽  
Vol 54 (1) ◽  
pp. 32-39
Author(s):  
Q. Y. Xia ◽  
D. X. Ma ◽  
D. J. Li ◽  
W. W. Zhao
Keyword(s):  
Theoretical Study ◽  
Structures And Properties

A theoretical study of the dependence of the ASxSi6−x cluster structures and properties on composition

2011 ◽  
Vol 112 (5) ◽  
pp. 1499-1506
Author(s):  
Aimei Gao ◽  
Guoliang Li ◽  
David Finlow ◽  
Hongyu Chen ◽  
Qian-Shu Li
Keyword(s):  
Theoretical Study ◽  
Structures And Properties

Theoretical Study on the Structures and Properties of Hydrogen Bonding Complexes between Diazines and Water

2006 ◽  
Vol 24 (12) ◽  
pp. 1700-1703 ◽  
Author(s):  
Quan Li ◽  
Fang-Qian Huang ◽  
Jing-Dan Hu ◽  
Ke-Qing Zhao
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Structures And Properties
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