Comparison between ab Initio and Modified INDO‐MO Calculations of N<sub>20</sub>

Chen, Cheng; Sun, Kung‐Chung; Lu, Li-Hwa

doi:10.1002/jccs.199300029

Cited by 9 publications

(1 citation statement)

References 8 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although most of the theoretical studies [3][4][5][6][7][8][9][10][11] have focused on even-numbered nitrogen clusters, it is very surprising that, besides the well-known N 3 À , the first synthesized nitrogen cluster [N n (n > 3)] is a cation (N 5 + ) containing odd number nitrogen atoms rather than an even-numbered nitrogen cluster. Therefore, increasing attention was paid to odd-numbered nitrogen clusters, such as N 3 , 12 N 3 + , 13 27 and N(N 3 ) 4 +22 etc.…”

Section: Introductionmentioning

confidence: 99%

A theoretical study on the stability of N15+ cluster

Guan

et al. 2003

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

Ab initio (MP2) and density functional theory (DFT) methods have been used to examine three isomers of the N 15 + cluster with the 6-31G* basis set. The most stable isomer is the trans structure (C S ), containing one aromatic N 5 ring and two N 5 side chains. The decomposition pathways of the three isomers were studied at the B3LYP/6-31G* level of theory. Relative energies were refined at the level of B3LYP/6-311G(3df,2p)// B3LYP/6-31G* + ZPE (B3LYP/6-31G*). The decomposition reactions of the global minimum prefer side-chain fission, with barriers of 9.3 and 12.0 kcal mol À1 for N 2 and N 5 + (C 2v ) fission reactions, respectively. The ring breaking reaction has a barrier of 19.4 kcal mol À1 . The corresponding side-chain fission barriers for the second structure (C 2v ), which is a cis isomer, are predicted to be 9.3 kcal mol À1 and 12.1 kcal mol À1 , respectively. The barrier height for breaking the center ring of the three connected N 5 rings of the third structure (C 2 ) is predicted to be 8.0 kcal mol À1 .

show abstract

Section: Introductionmentioning

confidence: 99%

A theoretical study on the stability of N15+ cluster

Guan

et al. 2003

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Comparisons of the theoretical calculation of nitrogen clusters by semiempirical MO method

Chen¹,

Sun²

1996

Int. J. Quantum Chem.

Self Cite

View full text Add to dashboard Cite

=Various nitrogen clusters, N,, are selected for the present theoretical study. The number of nitrogen atoms chosen in this work varies from x = 8 to x = 32. PM3, which is known as one of the best semiempirical methods, is selected for the self-consistent molecular orbital calculations. The geometrical optimization, vibrational frequencies, and thermochemical computations are all involved for various types of molecular nitrogen clusters. The results show that all N,'s belong to the category of stable high-energy compounds. Comparison of average bond energy and delocalization energy of all cases reveals that N2,(Ih symmetry) is the most stable molecule among all the nitrogen clusters studied. In addition, our results show five-membered rings are the most favored in the structures of nitrogen clusters (N,).

show abstract