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Citation: Chen Bo-Zhen, Huang Ming-Bao, Yan Da-Yu. Calculation of (CH₂)₂N和(CH₃)₂NH⁺ by Density Functional Theory[J]. Acta Physico-Chimica Sinica, ;1999, 15(06): 495-499. doi: 10.3866/PKU.WHXB19990603 shu

Calculation of (CH₂)₂N和(CH₃)₂NH⁺ by Density Functional Theory

1.
Graduate School at Beijing,University of Science and Technology of China,Beijing 100039

Received Date: 25 August 1998
Available Online: 15 June 1999

Conformations and hyperfine structures of the dimethylamino radical (CH_3)_2N and its protonated cation radical (CH3)2NH+ were studied at the UB3LYP/6-31G(d p) level, and isotropic hyperfine coupling constants on the α-proton, β-proton, and nitrogen nucleus (A(Hα), A(Hβ) and A(N)) of the two radicals were calculated using two DFT (UB3LYP and UB3PW91) methods and ab initio UHF and UMP2 (FULL) methods. The results of calculation indicate that the barriers to methyl group rotation in the two radicals are very low, being 0.46 and 2. 6 kJ•mol-1 for (CH3)2NH+ and (CH3)2N, respectively. The A (Hα), A(Hβ) and A(N) values in the two radicals are predicted by the UB3LYP/6-31G(d, p) and UB3PW91/6-31G(d, p) calculations in excellent agreement with experimental ones, and the UMP2 (FULL) /6-31G (d, p ) values are in quite od agreement with the experimental values.
- Radical,
- Conformation,
- Hyperfine structure,
- Density functional theory
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Calculation of (CH2)2N和(CH3)2NH+ by Density Functional Theory

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通讯作者: 陈斌, bchen63@163.com

Calculation of (CH₂)₂N和(CH₃)₂NH⁺ by Density Functional Theory