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Does HF prefer to be attached to X or M of XHHM (X = F, Cl, Br; M = Li, Na, K) system? A B3LYP and MP2 theoretical investigation into cooperativity effect
| Content Provider | Semantic Scholar |
|---|---|
| Author | Wang, Hai-Bin Shi, Wen-Jing Ren, Fu-De Tan, Ying-Xin |
| Copyright Year | 2016 |
| Abstract | (X=F, Cl, Br; M=Li, Na, K) using the DFT-B3LYP/6-311++G(3df,2p) and MP2(full)/6-311++G(3df,2p) methods. The result shows that for the dihydrogen-bonded complex, remarkable cooperativity effect is found and the cooperativity effect of the H··· H bond on the H··· X or M··· F interaction is more pronounced than that of the H··· X or M··· F contact on the H··· H interaction. The complexation energy and cooperativity effect in F–H··· X–H··· H–M are larger than those of the corresponding X–H··· H–M··· F–H system. Thus, the F–H··· X–H··· H–M complex is preferentially formed and F–H prefers to be attached to the X end. For the non-dihydrogen-bonded quaternary system, due to the stronger complexation energy and cooperativity effect of Cl – ··· H–H··· Li + ··· F–H or F–H··· Br – ··· H–H··· K + as compared to those of F–H··· Cl – ··· H–H··· Li + or Br – ··· H–H··· K + ··· F–H, F–H prefers to be attached to Li + or Br – . Cooperativity effect is analyzed using the charges on hydrogen in the H··· H moiety, surface electrostatic potentials and atoms in molecules analysis. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://nopr.niscair.res.in/bitstream/123456789/35065/1/IJCA%2055A(7)%20769-781.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
