A quantum chemical study of three isomers of N20

Ha, Tae–Kyu; Suleimenov, O.M.; Nguyen, Minh Tho

doi:10.1016/s0009-2614(99)01271-3

Cited by 50 publications

(29 citation statements)

References 31 publications

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“…Also, according to our literature survey, several experimental works [36,37], and many theoretical investigations have been performed on the bonding and stability of polynitrogen molecules [38] and nitrogen clusters such as N 4 , N 8 , N 18 and N 20 [39][40][41][42]. Cycloreversion of these clusters into the ground state of N 2 is symmetry forbidden, and needs to pass a relatively high thermal energy barrier [39][40][41][42].…”

Section: Introductionmentioning

confidence: 99%

Introduction and theoretical investigation of new azafullerene structures with nitrogen belts

Nekoei

Haghgoo

2015

Computational and Theoretical Chemistry

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Section: Introductionmentioning

confidence: 99%

Introduction and theoretical investigation of new azafullerene structures with nitrogen belts

Nekoei

Haghgoo

2015

Computational and Theoretical Chemistry

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“…There has been a continuing interest in tetrahedral N 4 and other polynitrogen compounds N n [13][14][15][16][17][18][19][20][21]. Computational investigations show that many N 2n (n > 2) clusters have much higher energy than the energy of nN 2 molecules.…”

Section: Introductionmentioning

confidence: 99%

Endohedral Complex of Fullerene C60 with Tetrahedral N4, N4@C60

Ren

Liu

2005

Struct Chem

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B3LYP/6-31G(d) hybrid HF/DFT and BLYP/6-31G(d, p) DFT calculations were carried out to determine the structural and electronic properties of the endohedral complex of C 60 with Tetrahedral N 4 (T d N 4 ), N 4 @C 60 . It was demonstrated that N 4 was seated in the center of the fullerene cage and the tetrahedral structure of N 4 is remained in the cage. The formation of this complex is endothermic with inclusion energy of 37.92 kcal/mol. N 4 endohedral doping perturbs the molecular orbitals of C 60 not so much, the calculated HOMO-LUMO gaps, the electron affinity (EA) and the ionizational potential (IP) of N 4 @C 60 are similar to that of C 60 .

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“…[24±26] N 8 , [12, 14, 27±34] N 9 , [35] N 10 , [12, 28, 32, 36±40] N 12 , [12,32,40,41] N 20 [42] and N 60 [36] ) and charged compounds (N 4 2 , [40] N 5 À , [16,28,43,44] N 6 , [19] N 6 À , [19] N 6 2[40] ), pentazole HN 5 , [34,39,45,46] and salts of the pentazole anion [47,48] were investigated intensively in the past. Calculations showed that N 5 À and N 7 3À might be stabilized as transition-metal complexes such as Fe(N 5 ) 2 [49,50] or ScN 7 .…”

Section: Introductionmentioning

confidence: 99%

Azolylpentazoles as High‐Energy Materials: A Computational Study

Hammerl

Klapötke

Schwerdtfeger

2003

Chemistry A European J

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The structures of highly energetic substituted pentazole compounds and their decomposition to give dinitrogen and the corresponding azide were investigated by ab initio quantum chemical methods. The substituents include azolyl groups (five-membered aromatic rings with different numbers of nitrogen atoms), CH(3), CN, and F. The decomposition pathway was followed for several substituted azolyl- and phenylpentazoles and compared to the known experimental and theoretical results. The NMR parameters of most of the as-yet unknown pentazole compounds were predicted. The activation energy for the decomposition increases, while the decomposition energy of the substituted pentazole decreases with greater electron-donating character of the substituent of the pentazole. Thus, anionic pentazoles are more stable than neutral pentazoles. Methylpentazole is predicted to be among the most stable pentazoles, even though it does not contain an aromatic system.

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A quantum chemical study of three isomers of N20

Cited by 50 publications

References 31 publications

Introduction and theoretical investigation of new azafullerene structures with nitrogen belts

Introduction and theoretical investigation of new azafullerene structures with nitrogen belts

Endohedral Complex of Fullerene C60 with Tetrahedral N4, N4@C60

Azolylpentazoles as High‐Energy Materials: A Computational Study

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