caa a22 4500 605487529 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00214-015-1752-1 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1752-1 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 [Elektronische Daten] [Na Cheng, Yongjun Liu, Changqiao Zhang] 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. Springer-Verlag Berlin Heidelberg, 2015 Halogen bonds nationallicence Hydrogen bonds nationallicence MP2 nationallicence AIM analysis nationallicence Aromatic clusters MAl3 − nationallicence Cheng Na School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China aut Liu Yongjun School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China aut Zhang Changqiao School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-11 1432-881X 134:12<1 2015 134 214 https://doi.org/10.1007/s00214-015-1752-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1752-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cheng Na School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China aut NATIONALLICENCE 700 1- Liu Yongjun School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China aut NATIONALLICENCE 700 1- Zhang Changqiao School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-11 1432-881X 134:12<1 2015 134 214