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<span lang="EN-GB">Does HF prefer to be attached to X or M of X</span><span lang="EN-GB">H</span><span lang="EN-GB">HM (X = F, Cl, Br; M = Li, Na, K) system? A B3LYP and MP2 theoretical investigation into cooperativity effect</span><br />

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Title Statement <span lang="EN-GB">Does HF prefer to be attached to X or M of X</span><span lang="EN-GB">H</span><span lang="EN-GB">HM (X = F, Cl, Br; M = Li, Na, K) system? A B3LYP and MP2 theoretical investigation into cooperativity effect</span><br />
 
Added Entry - Uncontrolled Name Wang, Hai-bin ; College of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China
shi, wen-jing ; The Third Hospital of Shanxi Medical University, Taiyuan 030053, China
Ren, Fu-de ; College of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China
Tan, Ying-xin ; College of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China
College of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China
 
Uncontrolled Index Term theoretical & quantum chemistry
Theoretical chemistry, Density functional calculations, Cooperativity effect, Dihydrogen bonds, Hydrogen bonds
 
Summary, etc. <p style="text-align: justify;">The cooperativity effects are investigated in the possible linear dihydrogen-bonded ternary complexes, F–H∙∙∙X–H∙∙∙H–M and X–H∙∙∙H–M∙∙∙F–H, and non-dihydrogen-bonded quaternary systems, F–H∙∙∙X<sup>–</sup>∙∙∙H–H∙∙∙M<sup>+</sup> and X<sup>–</sup>∙∙∙H–H∙∙∙M<sup>+</sup>∙∙∙F–H (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<sup>–</sup>∙∙∙H–H∙∙∙Li<sup>+</sup>∙∙∙F–H or F–H∙∙∙Br<sup>–</sup>∙∙∙H–H∙∙∙K<sup>+</sup> as compared to those of F–H∙∙∙Cl<sup>–</sup>∙∙∙H–H∙∙∙Li<sup>+</sup> or Br<sup>–</sup>∙∙∙H–H∙∙∙K<sup>+</sup>∙∙∙F–H, F–H prefers to be attached to Li<sup>+</sup> or Br<sup>–</sup>. Cooperativity effect is analyzed using the charges on hydrogen in the H∙∙∙H moiety, surface electrostatic potentials and atoms in molecules analysis.</p><p> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-07-02 10:20:01
 
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http://op.niscair.res.in/index.php/IJCA/article/view/8599
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 55, ##issue.no## 7 (2016): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/8599/23625
http://op.niscair.res.in/index.php/IJCA/article/download/8599/23720
http://op.niscair.res.in/index.php/IJCA/article/download/8599/23721
 
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