Zexing Cao

Oct 28, 2024 | nature.com | Xiaosheng Yan |Jinlian Cao |Zexing Cao |Yirong Mo

AbstractEnantioselective synthesis governed by chiral catalysts has been extensively developed, but that without any chiral auxiliaries or chiral catalysts is rare, particularly when remote stereogenic centers are involved. Here we report an enantioselectivity of heterochiral coupling in the one-pot reaction of racemic hydrazides with achiral 1,4-bis(isothiocyanine)benzene, yielding preferentially the heterochiral bilateral azapeptides over the homochiral ones.

Sep 26, 2024 | pubs.rsc.org | Junyi Liu |Lin Zhang |Zexing Cao

Lithiation of Organic Polysulfides: Insight into Embedding Site Preference and Lithium Storage Capability from DFT Calculations The lithium storage capability of organic polysulfides (OPSs) is strongly influenced by their geometric and electronic structures. Herein, several cyclic OPSs (I~IV) and their lithiation properties have been investigated by density functional theory (DFT) calculations.

Aug 16, 2024 | chemistry-europe.onlinelibrary.wiley.com | Lin Zhang |Xiamen College |Qing Zhang |Zexing Cao

Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors. Filename Description chem202402606-s1-SI_PS_R1.pdf3.7 MB Supplementary

Apr 10, 2024 | dx.doi.org | Nan Lv |Zexing Cao

Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2024, XXXX, XXX Terms & Conditions Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses).

Feb 29, 2024 | pubs.rsc.org | Rongxin Shi |Lin Zhang |Denghui Ma |Zexing Cao

Elucidating the Degradation Mechanism of the Nerve Agent A-234 by Various Detergents: A Theoretical Investigation A-234 (ethyl N-[1-(diethylamino)ethylidene]phosphoramidofluoridate) is one of highly toxic Novichok nerve agents, and its efficient degradation is of significant importance. The possible degradation mechanisms of A-234 by H2O, H2O2, NH3, as well as their combinations have been extensively investigated by using the density functional theory (DFT) calculations.