caa a22 4500 605512280 CHVBK 20210128100655.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2809-8 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2809-8 Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds [Elektronische Daten] [Mingxiu Liu, Mengyang Cai, Qingzhong Li, Wenzuo Li, Jianbo Cheng] Quantum chemical calculations have been performed to study the interplay between halogen bond and lithium bond in the ternary systems FX-C6H5CN-LiF, FLi-C6H5CN-XF, and FLi-C6H5X-NH3 (X = Cl, Br, and I) involving aromatic compounds. This effect was studied in terms of interaction energy, electron density, charge transfer, and orbital interaction. The results showed that both FX-C6H5CN-LiF and FLi-C6H5CN-XF exhibit diminutive effects with the weakening of halogen bond and lithium bond, while FLi-C6H5X-NH3 displays synergistic effects with the strengthening of halogen bond and lithium bond. The nature of halogen bond and lithium bond in the corresponding binary complexes has been unveiled by the quantum theory of atoms in molecules methodology and energy decomposition analysis. Springer-Verlag Berlin Heidelberg, 2015 Diminutive effects nationallicence Halogen bond nationallicence Lithium bond nationallicence Synergistic effects nationallicence Liu Mingxiu The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Cai Mengyang The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Li Qingzhong The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Li Wenzuo The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Cheng Jianbo The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-8 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2809-8 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/s00894-015-2809-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liu Mingxiu The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Cai Mengyang The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Li Qingzhong The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Li Wenzuo The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Cheng Jianbo The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-8 1610-2940 21:10<1 2015 21 894