Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 − (M=Si, Ge, Sn, Pb) as halogen bond acceptors
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1752-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1752-1 | ||
| 245 | 0 | 0 | |a Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 − (M=Si, Ge, Sn, Pb) as halogen bond acceptors |h [Elektronische Daten] |c [Na Cheng, Yongjun Liu, Changqiao Zhang] |
| 520 | 3 | |a In this paper, ab initio MP2 calculations have been performed to study the traditional and halogen-shared halogen bonds formed by a series of doped all-metal aromatic clusters MAl3 − (M=Si, Ge, Sn, Pb) and YX (Y=HCC-, F3C-, HO-; X=Cl, Br, I). On the basis of our calculations, four halogen-bonded interaction modes, coded as MAl3 −-XY-1, MAl3 −-XY-2, MAl3 −-XY-3 and MAl3 −-XY-4, have been recognized for complexes of MAl3 −-XY. In particular, the configurations (configurations 2 and 3) of the HCCX- and F3CX-containing complexes display different arrangements from those of HOX-containing complexes. Although the most positive electrostatic potentials on the surfaces of X atoms in monomers of YX (Y=HCC-, F3C-, HO-; X=Cl, Br, I) are similar, the interaction strength of HOX-containing complex is much stronger than those of HCCX- and F3CX-containing complexes. Based on the AIM, NBO and ELF analyses, the halogen bonds in the HCCCl/Br- and F3CCl/Br-containing complexes belong to traditional halogen bonds, while those in SiAl3 −-BrCF3-1, GeAl3 −-BrCF3-1 and HCCI- and F3CI-containing complexes are halogen-shared halogen bonds. The halogen bonds in the HOX-containing complexes belong to covalent bonds or halogen-shared halogen bonds. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Halogen bonds |2 nationallicence | |
| 690 | 7 | |a Hydrogen bonds |2 nationallicence | |
| 690 | 7 | |a MP2 |2 nationallicence | |
| 690 | 7 | |a AIM analysis |2 nationallicence | |
| 690 | 7 | |a Aromatic clusters MAl3 − |2 nationallicence | |
| 700 | 1 | |a Cheng |D Na |u School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China |4 aut | |
| 700 | 1 | |a Liu |D Yongjun |u School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China |4 aut | |
| 700 | 1 | |a Zhang |D Changqiao |u School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-11 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1752-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1752-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cheng |D Na |u School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Yongjun |u School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Changqiao |u School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-11 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | ||