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Ultrafast dual-fluorescence dynamics of 2-(2'-hydroxyphenyl) benzimidazole by femtosecond transient absorption spectroscopy 飞秒瞬态吸收光谱法研究2-（2’-羟基苯基）苯并咪唑的超快双荧光动力学
Molecular Physics Pub Date : 2024-06-18 DOI: 10.1080/00268976.2024.2368722
Gang Wang, Lina Ding, Liu Yang, Liu Yang, Yonggang Yang, Yufang Liu, Yufang Liu
{"title":"Ultrafast dual-fluorescence dynamics of 2-(2'-hydroxyphenyl) benzimidazole by femtosecond transient absorption spectroscopy","authors":"Gang Wang, Lina Ding, Liu Yang, Liu Yang, Yonggang Yang, Yufang Liu, Yufang Liu","doi":"10.1080/00268976.2024.2368722","DOIUrl":"https://doi.org/10.1080/00268976.2024.2368722","url":null,"abstract":"2-(2'-Hydroxyphenyl) benzimidazole (HBI) and its derivatives are widely used in fluorescent probes, luminescent materials, and other sensing materials. In this study, the time-resolved fluorescence behaviour, and excited-state dynamics of HBI and 2-phenyl-1H-benzo[d]imidazole (BI) were studied using femtosecond transient absorption (fs-TA) spectroscopy. The stimulated emission (SE) and excited-state absorption signals of the BI molecule were located at 355 and 437 nm, respectively. For HBI, these signals were located at 475 and 384 nm, respectively. The SE signals of the BI and HBI molecules in their fs-TA spectra were consistent with the experimental short-wave fluorescence at 340 and 460 nm, respectively, in the steady-state spectra. The long-wave signal of HBI at 475 nm indicates its dual fluorescence, which may be caused by proton transfer or conformational torsion after photoexcitation. The large theoretical energy barrier of 40.97 kcal/mol in first excited (S1) state of HBI excludes the latter hypothesis. Additionally, the small energy barrier (1.88 kcal/mol) in the S1 state confirmed the excited-state intramolecular proton transfer (ESIPT). This indicates that ESIPT induces dual fluorescence behaviour of the HBI molecule, which was also demonstrated by the infrared spectra, theoretical fluorescence peaks, and molecular orbitals.","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"123 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147888717","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: 4
Elasticity of bilayer lipid membranes from their density correlation function 从密度相关函数看双层脂膜的弹性
Molecular Physics Pub Date : 2024-05-15 DOI: 10.1080/00268976.2024.2346262
E. Chacón, F. Bresme, P. Tarazona
{"title":"Elasticity of bilayer lipid membranes from their density correlation function","authors":"E. Chacón, F. Bresme, P. Tarazona","doi":"10.1080/00268976.2024.2346262","DOIUrl":"https://doi.org/10.1080/00268976.2024.2346262","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"130 20","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140976910","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
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions 利用太赫兹跃迁实现氘化氨旋转级之间的有效种群转移
Molecular Physics Pub Date : 2024-05-14 DOI: 10.1080/00268976.2024.2353333
S. Herbers, P. A. Sustar, S. Kuijpers, C. Sparling, S. Y. T. van de Meerakker
{"title":"Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions","authors":"S. Herbers, P. A. Sustar, S. Kuijpers, C. Sparling, S. Y. T. van de Meerakker","doi":"10.1080/00268976.2024.2353333","DOIUrl":"https://doi.org/10.1080/00268976.2024.2353333","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"91 27","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140978373","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
Thermodynamic and transport properties of triangular-well fluids from molecular dynamics 从分子动力学看三角井流体的热力学和传输特性
Molecular Physics Pub Date : 2024-05-13 DOI: 10.1080/00268976.2024.2352610
V. M. Trejos, Erick A. Robles-Ruiz, Alexis Torres-Carbajal
{"title":"Thermodynamic and transport properties of triangular-well fluids from molecular dynamics","authors":"V. M. Trejos, Erick A. Robles-Ruiz, Alexis Torres-Carbajal","doi":"10.1080/00268976.2024.2352610","DOIUrl":"https://doi.org/10.1080/00268976.2024.2352610","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"118 22","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140985629","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
2,4-dichloro-6-(1,4,5-triphenyl-1 H -imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7) 2,4-二氯-6-(1,4,5-三苯基-1 H-咪唑-2-基)苯酚：合成、DFT 分析、分子对接、分子动力学、针对 COVID-19 主要蛋白酶 (Mpro: 6WCF/6Y84/6LU7) 的 ADMET 特性
Molecular Physics Pub Date : 2024-05-13 DOI: 10.1080/00268976.2024.2353331
S. Sonadevi, D. Rajaraman, M. Saritha, Peter Solo, L. Athishu Anthony
{"title":"2,4-dichloro-6-(1,4,5-triphenyl-1\u0000 H\u0000 -imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7)","authors":"S. Sonadevi, D. Rajaraman, M. Saritha, Peter Solo, L. Athishu Anthony","doi":"10.1080/00268976.2024.2353331","DOIUrl":"https://doi.org/10.1080/00268976.2024.2353331","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"11 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140982032","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
The glass transition as a boundary layer problem of the energy landscape kinetic master equations and its relationship with quantum path integrals 作为能量景观动力学主方程边界层问题的玻璃化转变及其与量子路径积分的关系
Molecular Physics Pub Date : 2024-05-09 DOI: 10.1080/00268976.2024.2347519
G. Naumis
{"title":"The glass transition as a boundary layer problem of the energy landscape kinetic master equations and its relationship with quantum path integrals","authors":"G. Naumis","doi":"10.1080/00268976.2024.2347519","DOIUrl":"https://doi.org/10.1080/00268976.2024.2347519","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":" 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140994886","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
Investigating the effects of temperature on thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites: focusing on creating a smart polymer nanocomposite via molecular dynamics method 研究温度对聚氨酯/聚己内酯/氧化石墨烯纳米复合材料的热性能和机械性能的影响：通过分子动力学方法重点研究智能聚合物纳米复合材料的创建问题
Molecular Physics Pub Date : 2024-05-08 DOI: 10.1080/00268976.2024.2351164
Shengmin Peng, Yuancheng Geng, Z. Li, Shapour Fadaei Heydari, M. Shahgholi
{"title":"Investigating the effects of temperature on thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites: focusing on creating a smart polymer nanocomposite via molecular dynamics method","authors":"Shengmin Peng, Yuancheng Geng, Z. Li, Shapour Fadaei Heydari, M. Shahgholi","doi":"10.1080/00268976.2024.2351164","DOIUrl":"https://doi.org/10.1080/00268976.2024.2351164","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":" 25","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140999622","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
Phase behaviour and thermodynamics of triton X-100 + metformin hydrochloride mixture: influences of several polyols and polymer media Triton X-100 + 盐酸二甲双胍混合物的相行为和热力学：几种多元醇和聚合物介质的影响
Molecular Physics Pub Date : 2024-05-07 DOI: 10.1080/00268976.2024.2349195
Sharmin Akhter Maya, Javed Masood Khan, Md. Rafikul Islam, Md. Anamul Haque Shumon, Manoj Kumar Banjare, Shahed Rana, Md. Anamul Hoque
{"title":"Phase behaviour and thermodynamics of triton X-100 + metformin hydrochloride mixture: influences of several polyols and polymer media","authors":"Sharmin Akhter Maya, Javed Masood Khan, Md. Rafikul Islam, Md. Anamul Haque Shumon, Manoj Kumar Banjare, Shahed Rana, Md. Anamul Hoque","doi":"10.1080/00268976.2024.2349195","DOIUrl":"https://doi.org/10.1080/00268976.2024.2349195","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141003565","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
Investigating stress-induced effects on the multifaceted properties of cubic NaTaO 3 perovskite oxide: prospects for advanced applications 研究应力对立方氮氧化物 3 包晶氧化物多方面特性的影响：先进应用前景
Molecular Physics Pub Date : 2024-05-07 DOI: 10.1080/00268976.2024.2350630
M. S. U. Sahar, Syed Mansoor Ali, Muhammad Riaz, M. I. Khan, Muhammad Khalid
{"title":"Investigating stress-induced effects on the multifaceted properties of cubic NaTaO\u0000 3\u0000 perovskite oxide: prospects for advanced applications","authors":"M. S. U. Sahar, Syed Mansoor Ali, Muhammad Riaz, M. I. Khan, Muhammad Khalid","doi":"10.1080/00268976.2024.2350630","DOIUrl":"https://doi.org/10.1080/00268976.2024.2350630","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"58 s203","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141002537","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
Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si 12 C 12 nanocage towards the penicillamine drug molecule: a DFT study 金属掺杂（M = Sc、V、Ti、Fe 和 Mn）对 Si 12 C 12 纳米笼青霉素药物分子传感性能的影响：DFT 研究
Molecular Physics Pub Date : 2024-05-06 DOI: 10.1080/00268976.2024.2349196
M. Derdare, Nedjoua Cheguib, A. Boudjahem, Ali Benayahoum
{"title":"Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si\u0000 12\u0000 C\u0000 12\u0000 nanocage towards the penicillamine drug molecule: a DFT study","authors":"M. Derdare, Nedjoua Cheguib, A. Boudjahem, Ali Benayahoum","doi":"10.1080/00268976.2024.2349196","DOIUrl":"https://doi.org/10.1080/00268976.2024.2349196","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"50 45","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141010077","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
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