Theoretical study of single-bonded nitrogen cluster-type molecules

Chen, Cheng; Shyu, Shuang-Fuh

doi:10.1002/(sici)1097-461x(1999)73:4<349::aid-qua4>3.0.co;2-j

Cited by 26 publications

(18 citation statements)

References 15 publications

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“…The structure of ZT 2with C2h symmetry in this figure is quite similar to the structure which resulted experimentally as recently reported by Hammerl et al 27 As for the combined GZT molecular system, we, in order to proceed with the geometrical adjustment type SCF calculation, started our input structure data by setting one of the carbon atoms in G + with a near-planar D 3 structure above the five-member ring center in ZT 2-, and the other carbon atoms below the other five-member ring center in the same anion, ZT. [2][3][4][5][6][7][8][9][10] After a time-consuming but adjustable optimization procedure, GZT with a near-planar type structure with C i symmetry, as shown in Fig. 2, was obtained.…”

Section: Geometrical Optimizationmentioning

confidence: 99%

“…We then published our paper on the "Theoretical Study of the High-energy Molecules or Clusters Constructed with Pure Nitrogen Atoms, Nn (n = 8 to 32)". [1][2][3][4][5][6][7] However, these theoretically predicted substances, so-called stable pure nitrogen molecular clusters, have still not been found. In the past decade, several important stable nitrogenrich compounds have been invented for gas-generating mixtures.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of the Inter‐ionic Hydrogen Bonding in the GZT Molecular System

Chen¹,

Liu²,

Cheng³

et al. 2003

J Chinese Chemical Soc

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Diguanidinium‐5,5′‐azotetrazolate (GZT) is an ionic type high energy compound, which is combined with two guanidinium cations (C(NH2)3+ or defined as G+) and one 5,5′‐azotetrazolate‐2‐anion (ZT2−). The structure of ZT2− is made up of two N4C tetrazole type five‐member rings connected by an azo type (‐N=N‐) linkage. The multi‐nitrogen structure of the compound makes the ZT2− anion in the GZT molecular system a major high‐energy source with the properties of an electron donor. In addition to this, the C(NH2)3+ cation containing H atoms within its NH2 groups behaves like a good charge acceptor not only for the formation of hydrogen bonds but also in regard to the stabilization effect within the whole molecular system. There are four strong inter‐ionic hydrogen bonds in this GZT molecular system combining with the ZT2− anion and the two C(NH2)3+ (or G+) cations. It is impossible to calculate hydrogen bond energy between its ions by a conventional energy difference method because it is difficult to distinguish whether such an energy difference happens simply because of inter‐ionic Coulomb attraction or because of the pure energy of the hydrogen bond. With our newly developed “hydrogen bonding localization analysis methods”, we have successfully calculated the localized hydrogen bond orders and energies of the inter‐ionic hydrogen bonds in the GZT molecular system. When the localized hydrogen bond energy, the bond order, the shortening of the hydrogen bond distance, the elongation of the bond length, and the red shift of stretching frequency of the closely related NH bond are compared in order to determine the hydrogen bonding strength, all the evidence taken together, proves that the four hydrogen bonds in the GZT inter‐ionic molecular system are stronger than most hydrogen bonds existing in all the inter‐molecular and intra‐molecular hydrogen‐bonding problems we have ever considered previously.

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Section: Geometrical Optimizationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Inter‐ionic Hydrogen Bonding in the GZT Molecular System

Chen¹,

Liu²,

Cheng³

et al. 2003

J Chinese Chemical Soc

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“…A significant number of theoretical papers in recent years have also been devoted to the search for structures of isolated nitrogen clusters N m with m ≥ 3. The structural and energy characteristics of N 3 − [15], N 4 [16, 17,18], N 5 − [19,20], N 5 + [20,21], N 6 [17,18], N 8 [18,22], N 10 [23,24], N 12 [25,26], N 14 [25], N 16 [25], N 18 [25], N 20 [25,27], N 24 [25,28,29], N 30 [28,29], N 32 [29], N 36 [28,29], N 40 [29], N 42 [29], N 48 [29], N 54 [29], N 56 [29], N 60 [1,29,30], N 72 [31], N 78 [32] clusters are studied in detail. Among these clusters, it is worth noting the experimentally synthesized tetranitrogen N 4 [16], azide anion N 3 − [15], pentanitrogen cation N 5 + [21], and pentanitrogen anion N 5 − [19] that was only detected in the gas phase.…”

Section: Introductionmentioning

confidence: 99%

Stability and energy characteristics of extended nitrogen nanotubes: density functional theory study

et al. 2019

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We apply the density functional theory with B3LYP exchange-correlation energy functional and the basis set 6-31G(d) to investigate structural, energetic, and electronic properties and stability of extended armchair and zigzag nitrogen nanotubes with a length of ≈ 3 nm. The capping effect, as well as the passivation of nanotubes' ends by hydrogen atoms and hydroxyl groups on their stability, are studied. According to our calculations, pristine nitrogen nanotubes are unstable. Both capping and passivation of the nanotube ends provide thermodynamic stability only for (3, 0) and (4, 0) zigzag nitrogen nanotubes. Moreover, the calculated frequency spectra of considered systems confirm their dynamic stability. We stress the fact that some extended nitrogen nanotubes are found to be stable under ambient conditions, i. e., in the absence of external factors such as pressure, spatial confinement, etc. The calculated HOMO-LUMO gaps for these stable extended systems are of the order of 4 eV, so they can be assigned to the class of insulators. It is shown that nitrogen nanotubes are able to store a large amount of energy and can be used as a basis for new high-energy-density materials. We expect that the all-nitrogen tubes with the longer effective length of similar chiralities are also should be stable.

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“…They also suggested some potential polynitrogen molecules. [20][21][22][23][24][25][26][27][28] Noyman et al [29] studied some polynitrogen molecules from the perspective of wave function analysis and they concluded that when several nitrogen atoms link directly, the repulsive interaction between the lone electron pairs on the adjacent nitrogen atoms is very strong, the r orbitals and p orbitals in a polynitrogen molecule cannot be separated efficiently, and this restrains the formation of polynitrogen molecule. The introduction of coordinated oxygen atoms can weaken the repulsive interaction and separate the r orbitals from the p orbitals efficiently.…”

Section: Introductionmentioning

confidence: 99%

From planes to cluster: The design of polynitrogen molecules

Tan

Huang

Long

et al. 2014

Int J of Quantum Chemistry

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Polynitrogen compounds are a class of promising green high‐energy‐density materials. Using three‐membered to six‐memberd nitrogen rings, called all‐nitrogen building blocks, a series of two dimensional (planar) to three dimensional (cluster) polynitrogen molecules can be built. Small‐angle strain of small nitrogen rings and noncovalent interaction between neighboring nitrogen atoms leads to cage strain, and cage strain energy can be used to describe the stability of polynitrogen molecules theoretically. Density functional theory B3LYP/6‐31g(d,p) was used to optimize geometrical configurations and second‐order perturbation theory MP2/6‐311g(d,p) was applied to calculate single point energies of polynitrogen and other related compounds. Homodesmotic reactions were designed to compute cage strain energies of polynitrogen molecules and average bond energies of their NN bonds. Some strategies were proposed to enhance the stability of polynitrogen molecules. This work provides theoretical evidence for the stability prediction of some nanomaterials (e.g., nanotube). © 2014 Wiley Periodicals, Inc.

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Theoretical study of single-bonded nitrogen cluster-type molecules

Cited by 26 publications

References 15 publications

Theoretical Study of the Inter‐ionic Hydrogen Bonding in the GZT Molecular System

Theoretical Study of the Inter‐ionic Hydrogen Bonding in the GZT Molecular System

Stability and energy characteristics of extended nitrogen nanotubes: density functional theory study

From planes to cluster: The design of polynitrogen molecules

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