Competitive interaction between halogen and hydrogen bonds in NH2Br‐HOX (X = F,Cl, and Br) complex |
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| Authors: | Qingzhong Li Hui Li Jianhui Gong Wenzuo Li Jianbo Cheng |
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| Institution: | 1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of ChinaFax. (+086) 535 6902063;2. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China |
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| Abstract: | The NH2Br‐HOX (X = F, Cl, and Br) complexes have been investigated with quantum chemical calculations at the MP2/aug‐cc‐pVTZ level. Five isomers are observed for the Cl and Br complexes, whereas only two isomers are found for the F complex. The geometrical, energetic, and spectroscopic parameters have been analyzed for these complexes. The hydrogen‐bonded complexes are more stable than the halogen‐bonded ones. In most complexes, the associated O? H and O? X bonds are elongated and show a red shift, whereas the distant bonds are contracted and exhibit a blue shift. The complexes have been analyzed with natural bond orbital and atoms in molecules. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
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| Keywords: | halogen bond hydrogen bond competition hypohalous acids monobromamine |
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