The π/π interaction (stacking) and N(B)–H/π interaction of the borazine dimer were theoretically studied. In contrast to the benzene dimer, the gauche parallel-stacked dimer of borazine was energetically minimum, and total interaction energy was about 1 kcal/mol more negative than that of the parallel-stacked dimer of benzene. The gauche parallel-stacked dimer of borazine was more stable than slipped parallel-stacked dimers and T-shape dimers. The syn parallel-stacked dimer of borazine was energetically unstable and it was less stable than the slipped syn parallel-stacked structures. The electron correlation effect at higher than the second-order Møller–Plesset (MP2) level on the molecular interaction energy was quite small. The dispersion term and the charge transfer term had large contribution in almost all the borazine dimer formations, except the syn parallel-stacked dimer. In the case of syn parallel-stacked dimer, contribution of the dispersion term was dominant. The electrostatic term had only small contribution for all the dimer formations.
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15 November 2003
Research Article|
November 15 2003
Ab initio calculation of interaction nature of borazine dimer
Shun-ichi Kawahara;
Shun-ichi Kawahara
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, 305-8562, Japan
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Seiji Tsuzuki;
Seiji Tsuzuki
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, 305-8562, Japan
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Tadafumi Uchimaru
Tadafumi Uchimaru
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, 305-8562, Japan
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J. Chem. Phys. 119, 10081–10087 (2003)
Article history
Received:
July 21 2003
Accepted:
August 18 2003
Citation
Shun-ichi Kawahara, Seiji Tsuzuki, Tadafumi Uchimaru; Ab initio calculation of interaction nature of borazine dimer. J. Chem. Phys. 15 November 2003; 119 (19): 10081–10087. https://doi.org/10.1063/1.1616914
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