caa a22 4500 605487715 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00214-015-1636-4 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1636-4 The properties of the bonding between CO and ZIF-8 structures: a density functional theory study [Elektronische Daten] [Haifeng Wang, Lianming Zhao, Wenbin Xu, Shengping Wang, Qiuyue Ding, Xiaoqing Lu, Wenyue Guo] The bonding properties of CO molecule with both defective and complete ZIF-8 structures are investigated by using density functional theory. Their interaction is explored by the geometry parameters, the natural bond orbital and atoms in molecules analyses, the vibrational frequency as well as the binding energy of CO molecule. The result shows that CO attaches directly to one of the 2-methylimidazolate ligands of complete ZIF-8 structure with forming a C(O)···HC-C2H2N hydrogen bond. For defective ZIF-8 structures, they form an ionic Zn-C (Zn-O) bond with a weak covalent nature through a strong σ binding orbital in C-side adsorption and donor-acceptor interaction in O-side adsorption situation, respectively. Compared to a negligible Lewis acidity of complete ZIF-8 structure, the Lewis acidity of defective structures is much stronger, and their strengths increase with the decrease in the coordination number of zinc cation. However, the net electrons accepted by zinc cations are found to decrease with the decrease in the coordination number. These quantitative results would help to understand the catalysis mechanism of some reactions incorporated in ZIF-8 and promote the acid catalysis research with respect to metal centers of MOFs and ZIFs. Springer-Verlag Berlin Heidelberg, 2015 ZIF-8 nationallicence Catalysis nationallicence Lewis acidity nationallicence NBO nationallicence Wang Haifeng College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut Zhao Lianming College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut Xu Wenbin College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut Wang Shengping College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut Ding Qiuyue College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut Lu Xiaoqing College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut Guo Wenyue College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-9 1432-881X 134:3<1 2015 134 214 https://doi.org/10.1007/s00214-015-1636-4 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/s00214-015-1636-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang Haifeng College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Zhao Lianming College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Xu Wenbin College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Wang Shengping College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Ding Qiuyue College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Lu Xiaoqing College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Guo Wenyue College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-9 1432-881X 134:3<1 2015 134 214