文献类型：期刊文献

英文题名：Recognition of halides and Y-shaped oxoanions by carbonylchromium-based urea-like molecules: A theoretical analysis of hydrogen bonding modes

作者：Wang, Chao[1,2,3,4];Yuan, Yizhong[1,2];Tian, Xiaohui[1,2];Gieseking, Rebecca L.[3,4];Sun, Jinyu[1,2]

机构：[1]E China Univ Sci & Technol, Minist Educ, Key Lab Ultrafine Mat, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai Key Lab Adv Polymer Mat, Shanghai 200237, Peoples R China;[3]Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA;[4]Georgia Inst Technol, Ctr Organ Mat All Opt Switching COMAS, Atlanta, GA 30332 USA

年份：2016

卷号：64

起止页码：1

外文期刊名：JOURNAL OF MOLECULAR GRAPHICS & MODELLING

收录：;EI(收录号：20160101763573);WOS:【SCI-EXPANDED(收录号:WOS:000372387000001)】；

基金：This research was supported by the Fundamental Research Funds for the Central Universities (22A201514002), Shanghai leading academic discipline project (No. B502), Shanghai key laboratory project (No. 08DZ2230500). We thank Dr. Tian Lu for the help of using Multifwn.

语种：英文

外文关键词：Anion recognition; Hydrogen bonding mode; Combined NCI/ELF analysis; IR reporting ability; Hosts design

摘要：One of the major challenges in anion recognition is to design hosts that can be used to distinguish between anions of different shapes. Urea-based molecules are widely used in anion recognition because the pair of-NH groups acts as an electron acceptor. Although these hosts can bind to both spherical anions (halides) and Y-shaped anions (oxoanions), experimental evidence to date does not provide a clear picture of what differences in the nature of the hydrogen bonding interactions could be used to distinguish between anions of different shapes. Here, we use several computational topology analyses to study the non covalent interactions between Cr(CO)(3)-based organometallic urea-like hosts and halides and Y-shaped oxoanions. Our results suggest that the F- and AcO- anions are recognized experimentally due to a combination of strong interaction and large infrared (IR) shifts upon complexation, verifying the remarkable IR-reporting ability of the Cr(CO)(3) moiety and its potential applications in anion recognition. The lone pairs of the oxygen atom in Y-shaped oxoanions directly interact with the -NH groups of the hosts, while all the shell electrons of the halides participate as a group in the interaction; however, the relative contributions of electrostatic and charge-transfer interactions are quite similar for the two types of anions. This insight into the nature of the anion-host interactions can be used to provide guidance for the design of hosts that differentiate between anions. (C) 2015 Elsevier Inc. All rights reserved.