发布求助
文献互助 智能选刊 最新文献

Journal of Molecular Structure-theochem最新文献

筛选
英文 中文
Experimental and theoretical investigations on the corrosion inhibition performance of acrylamide-allyltriphenylphosphonium bromide copolymer for mild steel in 1 M HCl aqueous solution 丙烯酰胺-丙烯三苯基溴化磷共聚物在1 M HCl水溶液中对低碳钢缓蚀性能的实验和理论研究
Journal of Molecular Structure-theochem Pub Date : 2025-09-10 DOI: 10.1016/j.molstruc.2025.143977
Rui Sun, Qiang Wang, Zhenghao Kou, Yihan Huang, Xinbo Geng, Ruitong Xu, Haowen Yu, Han Jia, Hui Yan
{"title":"Experimental and theoretical investigations on the corrosion inhibition performance of acrylamide-allyltriphenylphosphonium bromide copolymer for mild steel in 1 M HCl aqueous solution","authors":"Rui Sun, Qiang Wang, Zhenghao Kou, Yihan Huang, Xinbo Geng, Ruitong Xu, Haowen Yu, Han Jia, Hui Yan","doi":"10.1016/j.molstruc.2025.143977","DOIUrl":"https://doi.org/10.1016/j.molstruc.2025.143977","url":null,"abstract":"• A novel modified polyacrylamide corrosion inhibitor (PAA) was synthesized. • 10 mg/L PAA exhibits 85.56 % inhibition efficiency on mild steel in HCl solution. • The inhibition performance of 10 mg/L PAA is greater than that of 500 mg/L PAM. • The benzene rings greatly enhance the compactness of the protective adsorption film. Polyacrylamide (PAM) is widely considered as an ideal candidate for metal corrosion inhibitors due to its cost-effectiveness. Numerous studies improved its corrosion inhibition performance through functional group modification. This study synthesized a novel high-performance modified polyacrylamide corrosion inhibitor (P(AM-co-ATPB), abbreviated as “PAA”) by copolymerizing acrylamide (AM) and allyltriphenylphosphonium bromide (ATPB) monomers. The corrosion inhibition performance of PAM and PAA was evaluated through weight loss tests, surface characterization and electrochemical experiments. PAA can inhibit the mild steel (MS) corrosion in 1 M HCl solution more effectively at the ultralow concentration of 10 mg/L ( η M =85.56 %) than polyacrylamide (PAM) at 500 mg/L ( η M =83.17 %). Then the inhibition mechanism was further investigated using Langmuir adsorption isotherm fitting, quantum chemical (QC) calculations and molecular dynamics (MD) simulations. The unique benzene ring, P and Br atom in PAA enhanced both physical and chemical interactions between the corrosion inhibitor molecules and MS surface Fe atoms. And the π-π stacking among PAA molecules further strengthened the adsorption layer compactness, which should be responsible for its superior corrosion inhibition performance than PAM. This study proved that the additional monomer ATPB markedly improved PAM-based corrosion inhibition efficiency, providing a novel perspective for the molecular structure design of PAM-based corrosion inhibitors.","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1349 1","pages":"143977-143977"},"PeriodicalIF":0.0,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147918905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Discovery, synthesis, and biological evaluation of a novel Bouchardatine analogue IQ344 as an antiadipogenic agent 新型布chardatine类似物IQ344的发现、合成和生物学评价
Journal of Molecular Structure-theochem Pub Date : 2025-09-10 DOI: 10.1016/j.molstruc.2025.143976
Yu‐Tao Hu, Lin Gao, Jia-Chun Luo, Zhi Jiang, Yu-Wei Lin, Shumin Xu, Yi‐Xian Li, Jia‐Heng Tan, Shuo‐Bin Chen, Zhi-Shu Huang
{"title":"Discovery, synthesis, and biological evaluation of a novel Bouchardatine analogue IQ344 as an antiadipogenic agent","authors":"Yu‐Tao Hu, Lin Gao, Jia-Chun Luo, Zhi Jiang, Yu-Wei Lin, Shumin Xu, Yi‐Xian Li, Jia‐Heng Tan, Shuo‐Bin Chen, Zhi-Shu Huang","doi":"10.1016/j.molstruc.2025.143976","DOIUrl":"https://doi.org/10.1016/j.molstruc.2025.143976","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1349 1","pages":"143976-143976"},"PeriodicalIF":0.0,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147913896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
[C(NH2)3]Pb(C2O4)Cl·H2O: A halogen- and lone-pair-tuned UV crystal with large birefringence originated from cooperative π-conjugation [C(NH2)3]Pb(C2O4)Cl·H2O：一种由协同π共轭作用形成的大双折射的卤素和孤对调谐紫外晶体
Journal of Molecular Structure-theochem Pub Date : 2025-09-08 DOI: 10.1016/j.molstruc.2025.143938
Chao Ma, Yu-Ming Pan, Pei Han, Meihong Duan
{"title":"[C(NH2)3]Pb(C2O4)Cl·H2O: A halogen- and lone-pair-tuned UV crystal with large birefringence originated from cooperative π-conjugation","authors":"Chao Ma, Yu-Ming Pan, Pei Han, Meihong Duan","doi":"10.1016/j.molstruc.2025.143938","DOIUrl":"https://doi.org/10.1016/j.molstruc.2025.143938","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1349 1","pages":"143938-143938"},"PeriodicalIF":0.0,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147331902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Unveiling the potential of naturally occurring rosmarinic acid inspired analogues as pancreatic lipase inhibitors: In silico, in vitro and in vivo evaluation as anti-obesity agents 揭示天然存在的迷迭香酸激发类似物作为胰腺脂肪酶抑制剂的潜力：作为抗肥胖剂的硅，体外和体内评估
Journal of Molecular Structure-theochem Pub Date : 2025-08-06 DOI: 10.1016/j.molstruc.2025.143557
Prashant S. Auti, Utkarsh A. Jagtap, Atish T. Paul
{"title":"Unveiling the potential of naturally occurring rosmarinic acid inspired analogues as pancreatic lipase inhibitors: In silico, in vitro and in vivo evaluation as anti-obesity agents","authors":"Prashant S. Auti, Utkarsh A. Jagtap, Atish T. Paul","doi":"10.1016/j.molstruc.2025.143557","DOIUrl":"https://doi.org/10.1016/j.molstruc.2025.143557","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1348 1","pages":"143557-143557"},"PeriodicalIF":0.0,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147912989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Cocrystallization-driven bidirectional optimization tactic towards realizing the perfect combination of clinical drugs milrinone with furosemide at the molecular level 共结晶驱动的双向优化策略，在分子水平上实现临床药物米立酮与速尿的完美结合
Journal of Molecular Structure-theochem Pub Date : 2025-08-05 DOI: 10.1016/j.molstruc.2025.143551
Yue‐Ming Yu, Lu Liu, Fan-Zhi Bu, Zhilong Zhao, Wu Zhiyong, Yan‐Tuan Li
{"title":"Cocrystallization-driven bidirectional optimization tactic towards realizing the perfect combination of clinical drugs milrinone with furosemide at the molecular level","authors":"Yue‐Ming Yu, Lu Liu, Fan-Zhi Bu, Zhilong Zhao, Wu Zhiyong, Yan‐Tuan Li","doi":"10.1016/j.molstruc.2025.143551","DOIUrl":"https://doi.org/10.1016/j.molstruc.2025.143551","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1348 1","pages":"143551-143551"},"PeriodicalIF":0.0,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332563","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, crystal structural and anticancer evaluation of two novel Zn/Cd complexes based on carbonamidophosphate ligand 两种新型氨基磷酸碳锌镉配合物的合成、晶体结构及抗癌评价
Journal of Molecular Structure-theochem Pub Date : 2025-07-31 DOI: 10.1016/j.molstruc.2025.143498
Junping Lv, Ya-Qiong Zhang, Jie An, Min Li, Haitao Zhou, Zhifang Wu, Sijin Li
{"title":"Synthesis, crystal structural and anticancer evaluation of two novel Zn/Cd complexes based on carbonamidophosphate ligand","authors":"Junping Lv, Ya-Qiong Zhang, Jie An, Min Li, Haitao Zhou, Zhifang Wu, Sijin Li","doi":"10.1016/j.molstruc.2025.143498","DOIUrl":"https://doi.org/10.1016/j.molstruc.2025.143498","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1348 1","pages":"143498-143498"},"PeriodicalIF":0.0,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147908546","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Lipase-catalyzed synthesis of 4-amino-3,5-dicyano-6-arylphthalates and in silico assessment of anti-Leishmanial activity 脂肪酶催化4-氨基-3,5-二氰-6-芳基邻苯二甲酸酯的合成及抗利什曼虫活性的计算机评价
Journal of Molecular Structure-theochem Pub Date : 2025-07-02 DOI: 10.1016/j.molstruc.2025.143131
Dantong Wang, Hanqing Xie, Yi Zeng, Fengxi Li, Lei Wang, Peng Chen, Zhi Wang
{"title":"Lipase-catalyzed synthesis of 4-amino-3,5-dicyano-6-arylphthalates and in silico assessment of anti-Leishmanial activity","authors":"Dantong Wang, Hanqing Xie, Yi Zeng, Fengxi Li, Lei Wang, Peng Chen, Zhi Wang","doi":"10.1016/j.molstruc.2025.143131","DOIUrl":"https://doi.org/10.1016/j.molstruc.2025.143131","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1345 1","pages":"143131-143131"},"PeriodicalIF":0.0,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147913231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Copper(II) binuclear complexes with 3-aminopyridine-2-carboxaldehyde N(4)-methylthiosemicarbazone: Synthesis, crystal structure, biological evaluation 铜（II）与3-氨基吡啶-2-甲醛N(4)-甲基硫代氨基脲的双核配合物：合成、晶体结构及生物学评价
Journal of Molecular Structure-theochem Pub Date : 2025-01-12 DOI: 10.1016/j.molstruc.2025.141399
Peifang Wang, Peifang Wang, Chun Wang, Yuqing Wang, Y.-F. Wang, Jingsi Wang, De‐Ling Zhou, Hong Li, Taiyu Liu, Mingxue Li
{"title":"Copper(II) binuclear complexes with 3-aminopyridine-2-carboxaldehyde N(4)-methylthiosemicarbazone: Synthesis, crystal structure, biological evaluation","authors":"Peifang Wang, Peifang Wang, Chun Wang, Yuqing Wang, Y.-F. Wang, Jingsi Wang, De‐Ling Zhou, Hong Li, Taiyu Liu, Mingxue Li","doi":"10.1016/j.molstruc.2025.141399","DOIUrl":"https://doi.org/10.1016/j.molstruc.2025.141399","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1328 1","pages":"141399-141399"},"PeriodicalIF":0.0,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147909612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
pH-sensitive zinc oxide nanoparticle-controlled sodium alginate/silica hydrogel beads: For controlled curcumin release ph敏感氧化锌纳米颗粒控制海藻酸钠/硅凝胶珠：用于控制姜黄素释放
Journal of Molecular Structure-theochem Pub Date : 2024-11-29 DOI: 10.1016/j.molstruc.2024.140967
Xueze Zhang, Yu Xiao, Shuqi Guo, Huifang Wang, Xianghua Gao, Baolong Niu, Wenfeng Li
{"title":"pH-sensitive zinc oxide nanoparticle-controlled sodium alginate/silica hydrogel beads: For controlled curcumin release","authors":"Xueze Zhang, Yu Xiao, Shuqi Guo, Huifang Wang, Xianghua Gao, Baolong Niu, Wenfeng Li","doi":"10.1016/j.molstruc.2024.140967","DOIUrl":"https://doi.org/10.1016/j.molstruc.2024.140967","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1324 1","pages":"140967-140967"},"PeriodicalIF":0.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147330980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Synthesis, structural, spectroscopic investigation, Hirshfeld surface analysis and DFT calculation of a new spiro compound including 4-nitroaniline moiety 含4-硝基苯胺部分的新型螺旋化合物的合成、结构、光谱研究、Hirshfeld表面分析和DFT计算
Journal of Molecular Structure-theochem Pub Date : 2024-10-13 DOI: 10.1016/j.molstruc.2024.140371
Wu-Lan Zeng, Daiyao Yue, Xia Wang, Jing Li, Xiangjun Kong
{"title":"Synthesis, structural, spectroscopic investigation, Hirshfeld surface analysis and DFT calculation of a new spiro compound including 4-nitroaniline moiety","authors":"Wu-Lan Zeng, Daiyao Yue, Xia Wang, Jing Li, Xiangjun Kong","doi":"10.1016/j.molstruc.2024.140371","DOIUrl":"https://doi.org/10.1016/j.molstruc.2024.140371","url":null,"abstract":"","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"1322 1","pages":"140371-140371"},"PeriodicalIF":0.0,"publicationDate":"2024-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147905881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：604180095
Book学术官方微信
小红书