Zhang Shiguo, Yang Pin. Structures and Properties of Thymine-BH3Complex:DFT and MP2 Calculation[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 39-44. doi: 10.1088/1674-0068/18/1/39-44
Citation: Zhang Shiguo, Yang Pin. Structures and Properties of Thymine-BH3Complex:DFT and MP2 Calculation[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 39-44. doi: 10.1088/1674-0068/18/1/39-44

Structures and Properties of Thymine-BH3Complex:DFT and MP2 Calculation

doi: 10.1088/1674-0068/18/1/39-44
Funds:  Project supported by the National Science Foundation of China(20171031) and the Foundation for Key Teachers in University of Education Office of Shandong Province.
  • Received Date: 2003-12-05
  • Geometries and combination energies are predicated at B3LYP / 6-31G(d)and MP2 / 6-31G(d)level for thymine-BH3 complexes and 5 geometries have been obtained. Then single point energy calculations using larger basis sets(6-311 + G(2df)and aug-cc-pVDZ)and vibrational analysis and natural bond orbital analysis are carried out on the 5 optimized conformers. The outcome indicates that the conformers with the boron atom combined with O directly are relatively stable ones,(a)and(b),with the combination energies of 90. 4 and 88. 0 kJ / mol (B3LYP / 6-31G(d),BSSE corrected). The fact is that the nitrogen atom offers electron to the empty atomic orbital of boron which produces the conformers(c)and(d). Only one conformer is found which is formed because two carbon atoms offer π electron to the empty orbital of boron. The charge transference exists in all the conformers. The combination energies have a good line relation with their charge transference. The calculated results show that when the complex forms their IR spectrum moved to the red side and the frequency shifts are relative to the stabilities of the complexes.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Structures and Properties of Thymine-BH3Complex:DFT and MP2 Calculation

doi: 10.1088/1674-0068/18/1/39-44
Funds:  Project supported by the National Science Foundation of China(20171031) and the Foundation for Key Teachers in University of Education Office of Shandong Province.

Abstract: Geometries and combination energies are predicated at B3LYP / 6-31G(d)and MP2 / 6-31G(d)level for thymine-BH3 complexes and 5 geometries have been obtained. Then single point energy calculations using larger basis sets(6-311 + G(2df)and aug-cc-pVDZ)and vibrational analysis and natural bond orbital analysis are carried out on the 5 optimized conformers. The outcome indicates that the conformers with the boron atom combined with O directly are relatively stable ones,(a)and(b),with the combination energies of 90. 4 and 88. 0 kJ / mol (B3LYP / 6-31G(d),BSSE corrected). The fact is that the nitrogen atom offers electron to the empty atomic orbital of boron which produces the conformers(c)and(d). Only one conformer is found which is formed because two carbon atoms offer π electron to the empty orbital of boron. The charge transference exists in all the conformers. The combination energies have a good line relation with their charge transference. The calculated results show that when the complex forms their IR spectrum moved to the red side and the frequency shifts are relative to the stabilities of the complexes.

Zhang Shiguo, Yang Pin. Structures and Properties of Thymine-BH3Complex:DFT and MP2 Calculation[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 39-44. doi: 10.1088/1674-0068/18/1/39-44
Citation: Zhang Shiguo, Yang Pin. Structures and Properties of Thymine-BH3Complex:DFT and MP2 Calculation[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 39-44. doi: 10.1088/1674-0068/18/1/39-44

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