Theoretical Investigation for the Molecular Structures and Dimerization Energies for Complexes of H2O-C6H6 Dimer

Bz-H2O와 [Bz-₂O]⁺의 가능한 구조(N-1, N-2, C-1, C-2, 그리고 TS)에 대하여 여러 이론 수준에 서 분자구조를 최적화 하였으며, 조화 진동주파수를 계산하여 IR 스펙트럼을 예측하였다. 분자 구조의 최적화에서 가장 높은 이론 수준은 B3LYP/cc-pVQZ이며, 보다 정확한 결합에너지를 구하기 위하여 MP2 수준에서 한 점(single point) 에너지 계산을 하였다. 또한 영점 진동에너지(zero-point vibrational energy) 보정을 하여 실험값과 비교하였다. 결합에너지는 N-1 구조에 대하여 MP2/cc-pVQZ//B3LYP/cc-pVQZ 이론 수준에서 _e 값이 3.92 kcal/mol, 그리고 D0 값은 3.11 kcal/mol로 계산되었으며, 같은 이론 수준에서 [Bz-₂O]⁺의 C-1 구조에 대해서 _e 값은 9.06 kcal/mol 그리고 ₀ 값은 7.82 kcal/mol로 계산되어 실험값 과 비교적 잘 일치하는 것으로 나타났다. The global minimum structures of the benzene-water, Bz-₂O and benzene-water cation complex, [Bz-₂O]⁺ have been investigated using ab initio and density functional theory(DFT) with very large basis sets. The highest levels of theory employed in this study are B3LYP/cc-pVQZ for geometry optimization and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ for binding energy. The harmonic vibrational frequencies and IR intensities are also determined at the various levels of theory to confirm whether the structure of water complex is affected by the presence of benzene. The binding energies of Bz-₂O (N-1) structure are predicted to be 3.92 kcal/mol (_e) and 3.11 kcal/mol (₀) after the zero-point vibrational energy correction at the MP2/cc-pVQZ//B3LYP/cc-pVQZ level of theory. The binding energies of [Bz-₂O]+ (C-1) structure are predicted to be 9.06 kcal/mol for De and 7.82 kcal/mol for ₀ at the same level of theory.

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Cite this article

[IEEE Style]

J. Y. Sun and S. J. Kim, "Theoretical Investigation for the Molecular Structures and Dimerization Energies for Complexes of H₂O-C₆H₆ Dimer," Journal of the Korean Chemical Society, vol. 53, no. 1, pp. 7-16, 2009. DOI: 10.5012/jkcs.2009.53.1.007.

[ACM Style]

Ju Yong Sun and Seung Joon Kim. 2009. Theoretical Investigation for the Molecular Structures and Dimerization Energies for Complexes of H₂O-C₆H₆ Dimer. Journal of the Korean Chemical Society, 53, 1, (2009), 7-16. DOI: 10.5012/jkcs.2009.53.1.007.

Theoretical Investigation for the Molecular Structures and Dimerization Energies for Complexes of H₂O-C₆H₆ Dimer

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