Citation: JIN Qin, SUN Xiao-Ling, WANG Yan-Ni, WEI Tao, WANG Chao-Jie. Computational Study on the Coordinate Systems of Proline with Cu, Cu⁺ and Cu²⁺[J]. Acta Physico-Chimica Sinica, ;2014, 30(7): 1247-1258. doi: 10.3866/PKU.WHXB201405141 shu

Computational Study on the Coordinate Systems of Proline with Cu, Cu⁺ and Cu²⁺

1.
Pharmacy School of Wenzhou Medical University, Wenzhou 325035, Zhejiang Province, P. R. China

Received Date: 28 February 2014
Available Online: 14 May 2014
Fund Project:

The geometric and electronic structures, energetics, and vibrational frequencies of different coordinate systems formed between 15 conformers of proline (Pro) and Cu, Cu⁺, and Cu²⁺ were investigated in detail, using the M06-2X and ωB97XDmethods with 6-311++G(2d, p) and TZVPbasis sets.Atotal of 20, 16, and 16 stable [Pro-Cu]^0/1+/2+ complexes were obtained at four levels. These structures demonstrated that 12 conformers of Pro exist in the [Pro-Cu] and [Pro-Cu]⁺ systems, while 11 conformers are present in the [Pro-Cu]²⁺ complexes. The most stable complexes are evidently not formed by the lowest energy conformer of Pro with Cu, Cu⁺, and Cu²⁺. In the CI3, CI4, CII7, and CII8 complexes, the carboxyl group hydrogen of Pro was found to transfer to the imino nitrogen to forma zwitterion. Both the relative energy difference and the deformation energy of Pro gradually increase along with the charge number of the Cu. The binding energies of the [Pro-Cu]^0/1+/2+ systems were determined to be in the ranges of -60.0 to -5.0, -340.0 to -170.0, and -1100.0 to -860.0 kJ· mol^-1, respectively. The stretching vibrational frequencies of the N―H and O―H bonds in Pro all exhibit a general red shift on complexation. Additionally, each systemshows charge transfer fromthe Pro to the Cu, even in the case of [Pro-Cu]²⁺, some complexes that have more than one negative charge.
- M06-2X,
- ωB97XD,
- Proline,
- Copper atom,
- Copper ion
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Computational Study on the Coordinate Systems of Proline with Cu, Cu+ and Cu2+

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通讯作者: 陈斌, bchen63@163.com

Computational Study on the Coordinate Systems of Proline with Cu, Cu⁺ and Cu²⁺