引用本文:
倪杰, 黎安勇, 闫秀花. HNO与(HF)1≤n≤3分子间的蓝移与红移氢键[J]. 物理化学学报,
2008, 24(11): 2000-2006.
doi:
10.3866/PKU.WHXB20081111
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
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
HNO与(HF)1≤n≤3分子间的蓝移与红移氢键
摘要:
运用量子化学从头算方法研究了HNO与分子簇(HF)1≤n≤移氢键, 重极化与重杂化和分子内超共轭导致了氢键的蓝移; 所有的X…H—F(X=O, N, F)氢键都是红移的, 分子间超共轭导致了氢键的红移. 在多分子体系形成的氢键链中, 分子间超共轭作用呈现规律性递变, 它导致了氢键强度与频率位移的规律性变化, 电子密度拓扑分析结果反映和支持了这种规律性变化.
English
Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)1≤n≤3
Abstract:
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.
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