Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Theoretical Determination of Geometrical Structures of the Nitric Oxide Dimer, (NO)₂

  • Published : 1999.12.20
Download PDF
⟨ Previous Next ⟩

Abstract

Geometrical structures for the dimerization of (NO)₂ from (NO + NO) have been calculated using ab initio Har-tree-Fock (SCF), second-order Møller-Plesset perturbation (MP2), and coupled cluster with the single, double, and triple substitution [CCSD(T)] methods with a triple zeta plus polarization (TZP) basis set including diffuse Rydberg basis functions. The structure of (NO)₂ can be described by two interactions (N…N, N…O). One is the ONNO structure with an (N…N) interaction. In this structure, acyclic cis-ONNO with $C_{2v}$-symmetry, acyclic trans-ONNO with $C_{2h}$, and cyclic ONNO with trapezoidal structure ($C_{2v}$) are optimized at the MP2 level. The other structure is the ONON structure with an (N…O) interaction. In the structure, acyclic cis-ONON with Cs$^{-symmetry}$ and cyclic ONON of the rectangular ($C_{2h}$), square $(D_{2h})$, rhombic $(D_{2h})$, and parallelogramic $(D_{2h})$ geometries are also optimized. It is found that acyclic cis-ONNO (¹A₁) is the most stable structure and cyclic ONNO (³A₁) is the least stable. Acyclic trans-ONNO (³A₁) with an (N…N) interaction, acyclic trans-ONON and bicyclic ONON $(C_{2v})$ with (N…O) interaction, and acyclic cis- and trans-NOON with an (O…O) interaction can not be optimized at the MP2 level. Particularly, acyclic trans-ONNO with $C_{2h}$-symmetry can not be optimized at the CCSD(T) level. Meanwhile, acyclic NNOO (¹A₁, $C_s)$ and trianglic NNOO (¹A₁,$C_{2v})$ formed by the (O…N) interaction between O₂ and N₂ are optimized at the MP2 level. The binding energies and the relative energy gaps among the isomers are found to be relatively small./sec. Spiral CT scans during the arterial phase were obtained 35 seconds after the injection of contrast medium. CT findings of 78 lesions less than 4cm in diameter were correlated with angiographic findings. Results : The attenuation of lesions was high(n = 69), iso(n = 5), and low(n = 4) compared with liver parenchyma during the arterial phase of spiral CT. In lesions with high-, iso-, and low-attenuation during the arterial phase of spiral CT, hypervascularity on angiograms was found in 63 of 69(91.3%), three of five(60%), and three of four lesions(75%), respectively. Six lesions with high-attenuation on the arterial phase of spiral CT were not seen on angiography. Two iso-attenuated and one low-attenuated lesion were hypovascular on angiograms. Conclusion : The results of this study suggest that with some exceptions there was good correlation between the arterial phase of spiral CT and angiography.

Keywords

References

  1. Acta Cryst. v.6 Dulmage, W. J.;Meyers, E. A.;Lipscomb, W. N.
  2. Acta Cryst. v.14 Lipscomb, W. N.;Wang, F. E.;May, W. R.;Lippert, E. L.
  3. Mol. Phys. v.85 Perez Jigato, M.;Termath, V.;Gardner, P.;Handy, N. C.;King, D. A.;Rassias, S.;Surman, M.
  4. Mol. Phys. v.44 Western, C. M.;Langridge-Smith, P. R. R.;Howard, B. J.;Novick, S. E.
  5. J. Am. Chem. Soc. v.104 Kukolich, S. G.
  6. J. Mol. Spectrosc. v.98 Kukolich, S. G.
  7. J. Chem. Phys. v.19 Smith, A. L.;Keller, W. E.;Johnston, H. L.
  8. J. Chem. Phys. v.31 Fateley, W. G.;Bent, H. A.;Crawford, Jr., B.
  9. J. Chem. Phys. v.50 Guillory, W. A.;Hunter, C. E.
  10. J. Raman Spectrosc. v.5 Durig, J. R.;Griffin, M. G.
  11. J. Am. Chem. Soc. v.100 Ohlsen, J. R.;Laane, J.
  12. Prog. Inorg. Chem. v.27 Laane, J.;Ohlsen, J. R.
  13. Chem. Phys. Lett. v.211 Legay, F.;Legay-Sommaire, N.
  14. Mol. Phys. v.86 McKellar, A. R. W.;Watson, J. K. G.;Howard, B. J.
  15. J. Chem. Phys. v.53 Dinerman, C. E.;Ewing, G. E.
  16. Can. J. Phys. v.75 Watson, J. K. G.;McKellar, A. R. W.
  17. J. Phys. Chem. v.88 Nour, E. M.;Chen, L.-H.;Strube, M. M.;Laane, J.
  18. J. Phys. Chem. v.92 Matsumoto, Y.;Ohshima, Y.;Takami, M.
  19. J. Phys. Chem. v.95 Hetzler, J. R.;Casassa, M. P.;King, D. S.
  20. J. Chem. Phys. v.109 East, A. L. L.;McKellar, A. R. W.;Watson, J. K. G.
  21. Chem. Phys. v.216 Canty, J. F.;Stone, E. G.;Bach, S. B. H.;Ball, D. W.
  22. Mol. Phys. v.11 Scott, R. L.
  23. Trans. Farad. Soc. v.67 Billingsley, J.;Callear, A. B.
  24. J. Phys. Chem. v.86 Kasal, P. H.;Gaura, R. M.
  25. J. Chem. Phys. v.78 Holland, R. F.;Maier II, W. B.
  26. J. Mol. Spectrosc. v.183 Dkhissi, A.;Soulard, P.;Perrin, A.;Lacome, N.
  27. Can. J. Phys. v.62 Menoux, V.;Doucen et, R. Le.;Haeusler, C.;Deroche, J. C.
  28. J. Chem. Phys. v.83 Brechignac, Ph.;Benedictis, S. De.;Halberstadt, N.; Whitaker, B. J.;Avrillier, S.
  29. J. Chem. Phys. v.85 Casassa, M. P.;Woodward, A. M.;Stephenson, J. C.;King, D. S.
  30. J. Chem. Phys. v.96 Fischer, I.;Strobel, A.;Staecker, J.;Niedner-Schatteburg, G.;Muller-Dethlefs, K.;Bondybey, V. E.
  31. Mol. Phys. v.78 Howard, B. J.;McKellar, A. R. W.
  32. J. Phys. Chem. v.99 Naitoh, Y.;Fujimura, Y.;Honma, K.;Kajimoto, O.
  33. J. Chem. Phys. v.102 Legay, F.;Legay-Sommaire, N.
  34. J. Chem. Phys. v.108 Blanchet, V.;Stolow, A.
  35. J. Am. Chem. Soc. v.93 Williams, J. E.;Murrell, J. N.
  36. J. Am. Chem. Soc. v.94 Vladimiroff, T.
  37. J. Am. Chem. Soc. v.98 Skaarup, S.;Skancke, P. N.;Boggs, J. E.
  38. Chem. Phys. Lett. v.78 Benzel, M. A.;Dykstra, C. E.;Vincent, M. A.
  39. Theoret. Chim. Acta v.58 Ha, T.-K.
  40. J. Phys. Chem. v.87 Ritchle, J. P.
  41. J. Comput. Chem. v.4 Bock, C.;Trachtman, M.;Schmiedekamp, A.;George, P.;Chin, T. S.
  42. Theoret. Chim. Acta v.75 Lee, T. J.;Rice, J. E.;Scuseria, G. E.;Schaefer III, H. F.
  43. J. Phys. Chem. v.94 Lee, T. J.;Rendell, A. P.;Taylor, P. R.
  44. J. Chem. Phys. v.98 Nguyen, K. A.;Gordon, M. S.;Montgomery, Jr, J. A.;Michels, H. H.;Yarkony, D. R.
  45. Theoret. Chim. Acta v.88 Gonz lez-Luque, R.;Merchan, M.;Roos, B. O.
  46. J. Chem. Phys. v.100 Stirling, A.;Papai, I.;Mink, J.;Salahub, D. R.
  47. J. Am. Chem. Soc. v.116 Nguyen, K. A.;Gordon, M. S.;Boatz, J. A.
  48. J. Phys. Chem. v.98 Nguyen, K. A.;Gordon, M. S.;Montgomery, Jr, J. A.;Harvey Michels, H.
  49. Int. J. Quantum Chem. v.54 Jursic, B. S.;Zdravkovski, Z.
  50. Int. J. Quantum Chem. v.56 Mo, Y.;Zhang, Q.
  51. Chem. Phys. Lett. v.236 Jursic, B. S.
  52. J. Phys. Chem. v.101 Chaban, G.;Gordon, M. S.;Nguyen, K. A.
  53. J. Chem. Phys. v.109 Duarte, H. A.;Proynov, E.;Salahub, D. R.
  54. J. Chem. Phys. v.109 East, A. L.
  55. J. Phys. Chem. v.86 Bardo, R. D.
  56. J. Chem. Phys. v.42 Huzinaga, S.
  57. J. Chem. Phys. v.53 Dunning, Jr., T. H.
  58. J. Chem. Phys. v.95 Hasimoto, K.;Osamura, Y.
  59. Physical Science Data, Gaussian Basis Sets for Molecular Calculations v.16 Huzinaga, S.;Andzelm, J.;Klobukowski, M.;Radzio-Andzelm, E.;Sakai, Y.;Tatewaki, H.
  60. Physical Science Data, Handbook of Gaussian Basis Sets v.24 Poirier, R.;Kari, R.;Csizmadia, I. G.
  61. J. Chem. Phys. v.96 Andzelm, J.;Wimmer, E.
  62. J. Phys. Chem. v.98 Eriksson, L. A.;Wang, J.;Boyd, R. J.;Lunell, S.
  63. J. Phys. Chem. v.98 Johnson, B. G.;Gill, P. M. W.;Pople, J. A.
  64. J. Chem. Phys. v.95 Partridge, H.;Bauschlicher, Jr. C. W.;Langhoff, S. R.
  65. Moleclar Spectra and Structure I. Spectra of Diatomic Molecules(2nd ed.) Herzberg, G.
  66. J. Chem. Phys. v.92 Slanger, T. G.;Cosby, P. C.
  67. J. Computer-Aided Mol. Design v.4 Stewart, J. J. P.
  68. J. Chem. Phys. v.85 Casassa, M. P.;Woodward, A. M.;Stephenson, J. C.;King, D. S.