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Citation: NI Jie, LI An-Yong, YAN Xiu-Hua. Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)_1≤n≤3[J]. Acta Physico-Chimica Sinica, ;2008, 24(11): 2000-2006. doi: 10.3866/PKU.WHXB20081111 shu

Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)_1≤n≤3

1.
School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, P. R. China

Received Date: 15 May 2008
Available Online: 22 September 2008

Quantum chemistry ab initio methods were applied to study the blue-and red-shifted H-bonds between HNO and (HF)1≤n≤shifts were caused by repolarization, rehybridization, and intramolecular hyperconjugation. All of the X…H—F (X=O, N, F) are red-shifted, and intermolecular hyperconjugation led to the red shifts. In these chains of H-bonds, the variations of intermolecular hyperconjugations, electron densities at the bond critical points (BCPs), and strengths and frequency shifts of the H-bonds were correlated with each other by definite rules.
- Blue-shifted hydrogen bond; Electron density topology analysis; Intermolecular and intramolecular hyperconjugation; Rehybridization
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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

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Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)1≤n≤3

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通讯作者: 陈斌, bchen63@163.com

Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)_1≤n≤3