How hydrogen bonding and π-π interactions synergistically facilitate mephedrone adsorption by bio-sorbent: An in-depth microscopic scale interpretation

作者全名："Cao, Shurui; Zhu, Rong; Wu, Duanhao; Su, Hongtao; Liu, Zhenghong; Chen, Zhiqiong"

作者地址："[Cao, Shurui; Wu, Duanhao; Su, Hongtao; Liu, Zhenghong] Southwest Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China; [Cao, Shurui] Southwest Univ Polit Sci & Law, Criminal Invest Law Sch, Chongqing 401120, Peoples R China; [Zhu, Rong; Chen, Zhiqiong] Chongqing Med Univ, Coll Pharm, Chongqing 400016, Peoples R China"

通信作者："Cao, SR (通讯作者)，Southwest Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China."

来源：ENVIRONMENTAL POLLUTION

ESI学科分类：ENVIRONMENT/ECOLOGY

WOS号：WOS:001132503800001

JCR分区：Q1

影响因子：8.9

年份：2024

卷号：342

期号：　

开始页：　

结束页：　

文献类型：Article; Early Access

关键词：Mephedrone; Adsorption; Synergistic effect; pi-pi interaction; Hydrogen bonding interaction

摘要："Mephedrone (4-methylmethcathinone, MEPH) exhibited severe ecologic hazards and health detriments. A novel deep eutectic solvent functionalized magnetic ZIF-8/hierarchical porous carbon (DMZH) with excellent selectivity, interference resistance and recyclability, was developed for the rapid adsorption of MEPH. Initially, potential adsorption sites of MEPH were predicted. Then, pi-pi and hydrogen bonding interactions were proposed and verified from characterizations, comparative experiments and theoretical calculations. The synergistic effects of the hydrogen bonding and pi-pi interactions increased the adsorption energies from -15.26 kcal & sdot;mol(-1) to -21.83 kcal & sdot;mol(-1), enhanced the degree of pi-dissociation, enlarged the pi-pi isosurface area, extended the van der Waals surface mutual penetration distance, achieving stronger affinity and remarkable adsorption. Furthermore, offset (parallel-displaced) pi-pi stacking form existed between DMZH and MEPH. DMZH acted as the hydrogen bond donor and MEPH served as the hydrogen bond acceptor to form O-H & ctdot;O and N-H & ctdot;O hydrogen bonding interaction. Profiting from the synergistic effects, DMZH showed satisfactory adsorption for MEPH within 20 min with a maximum adsorption capacity of 3270.11 mu g center dot g(-1), displayed excellent performance in wide pH range of 5 similar to 11 and in the coexistence of multi-chemicals."

基金机构："Chongqing Municipal Education Commission [KJZD-M202200301, KJZD-K202100301]; Chongqing Science and Technology Commission [cstc2021jcyj-msxmX0715]; Southwest University of Political Sci-ence and Law, Chongqing [2021-XZRCXM005]"

基金资助正文："This work was supported by the Chongqing Municipal Education Commission (Grant No. KJZD-M202200301 and KJZD-K202100301) ; the Chongqing Science and Technology Commission (Grant No. cstc2021jcyj-msxmX0715) ; the Southwest University of Political Sci-ence and Law, Chongqing (Grant No. 2021-XZRCXM005) ."