Yan-zhi Li, Kun Yuan, Ling-ling Lv, Yuan-cheng Zhu, Hui-an Tang, Guo-fang Zuo, Zhi-feng Li. Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3⊕ … Br-Y (Y=H, CCH, CN, NC)[J]. Chinese Journal of Chemical Physics , 2011, 24(3): 284-294. doi: 10.1088/1674-0068/24/03/284-294
Citation: Yan-zhi Li, Kun Yuan, Ling-ling Lv, Yuan-cheng Zhu, Hui-an Tang, Guo-fang Zuo, Zhi-feng Li. Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3 … Br-Y (Y=H, CCH, CN, NC)[J]. Chinese Journal of Chemical Physics , 2011, 24(3): 284-294. doi: 10.1088/1674-0068/24/03/284-294

Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3 … Br-Y (Y=H, CCH, CN, NC)

doi: 10.1088/1674-0068/24/03/284-294
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.51063006 and No.50975273) and the “QingLan” Talent Engineering Funds of Tianshui Normal University.
  • Received Date: 2010-12-22
  • Inverse halogen bonds interactions involving Br in the electronic deficiency sys-tems of CH3…Br-Y (Y=H, CCH, CN, NC) have been investigated by B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) methods. The calculated interaction energies with basis set super-position error correction of the four IXBs com-plexes are 218.87, 219.48, 159.18, and 143.05 kJ/mol (MP2/6-311++G(d, p)), re-spectively. The relative stabilities of the four complexes increased in the order:CH3…BrCN3…BrNC3…BrH≈CH3…BrCCH. Natural bond orbital theory analysis and the chemical shifts calculation of the related atoms revealed that the charges flow from Br-Y to CH3. Here, the Br of Br-Y acts as both a halogen bond donor and an electron donor. Therefore, compared with conventional halogen bonds, the IXBs complexes formed between Br-Y and CH3. Atoms-in-molecules theory has been used to investigate the topological properties of the critical points of the four IXBs structures which have more covalent content.
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Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3 … Br-Y (Y=H, CCH, CN, NC)

doi: 10.1088/1674-0068/24/03/284-294
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.51063006 and No.50975273) and the “QingLan” Talent Engineering Funds of Tianshui Normal University.

Abstract: Inverse halogen bonds interactions involving Br in the electronic deficiency sys-tems of CH3…Br-Y (Y=H, CCH, CN, NC) have been investigated by B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) methods. The calculated interaction energies with basis set super-position error correction of the four IXBs com-plexes are 218.87, 219.48, 159.18, and 143.05 kJ/mol (MP2/6-311++G(d, p)), re-spectively. The relative stabilities of the four complexes increased in the order:CH3…BrCN3…BrNC3…BrH≈CH3…BrCCH. Natural bond orbital theory analysis and the chemical shifts calculation of the related atoms revealed that the charges flow from Br-Y to CH3. Here, the Br of Br-Y acts as both a halogen bond donor and an electron donor. Therefore, compared with conventional halogen bonds, the IXBs complexes formed between Br-Y and CH3. Atoms-in-molecules theory has been used to investigate the topological properties of the critical points of the four IXBs structures which have more covalent content.

Yan-zhi Li, Kun Yuan, Ling-ling Lv, Yuan-cheng Zhu, Hui-an Tang, Guo-fang Zuo, Zhi-feng Li. Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3⊕ … Br-Y (Y=H, CCH, CN, NC)[J]. Chinese Journal of Chemical Physics , 2011, 24(3): 284-294. doi: 10.1088/1674-0068/24/03/284-294
Citation: Yan-zhi Li, Kun Yuan, Ling-ling Lv, Yuan-cheng Zhu, Hui-an Tang, Guo-fang Zuo, Zhi-feng Li. Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3 … Br-Y (Y=H, CCH, CN, NC)[J]. Chinese Journal of Chemical Physics , 2011, 24(3): 284-294. doi: 10.1088/1674-0068/24/03/284-294

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