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Excited-state Intramolecular Proton Transfer Mechanisms of Thiazole-based Chemosensor: a TD-DFT Study

Chinese Journal of Structural Chemistry 2020年第11期39卷 1933-1940页

作者： CAO Hu liu gai-mei CAI Jia WANG Yan School of Chemistry and Environmental Engineering Hubei Minzu UniversityEnshi 445000China Key Laboratory of Magnetic Resonance in Biological Systems National Center for Magnetic Resonance in WuhanState Key Laboratory of Magnetic Resonance and Atomic and Molecular PhysicsWuhan Institute of Physics and MathematicsChinese Academy of SciencesWuhan 430071China

The excited-state intramolecular proton transfer(ESIPT) mechanisms of 2-(2-hydroxyphenyl)-4-phenylthiazole(HPT) and 2-(5-bromo-2-hydroxyphenyl)-4-phenylthiazole(BrHPT) have been systematically investigated by density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods, approaching along with the polarizable continuum model(PCM). The calculated primary bond lengths and bond angles demonstrate that HPT and BrHPT can form intramolecular hydrogen bonds in the ground state(S0), which can be significantly strengthened in the first excited state(S1). Our calculated results well reproduce the experimental absorption and emission spectra. Upon addition of F-, the proton can move close to F-and the hydroxy moieties are deprotonated, which cause a red-shift in absorption and a new emission peak in fluorescence emission with the disappearance of the dual fluorescence emission. The calculated Mulliken’s charge distribution and frontier molecular orbitals further demonstrate that the ESIPT processes are more likely to occur in the S1 state. The constructed potential energy curves of the S0 and S1 states confirm that the proton transfer processes are hard to occur in the S0 state due to the high energy barriers. Moreover, much lower energy barriers are found in the S1 state, which proves that the ESIPT processes are more likely to take place in the S1 state. In addition, compound with electron withdrawing(-Br) group might result in much stronger intramolecular hydrogen bond and owns lower energy barrier, which can facilitate the ESIPT processes.

关键词： density functional theory ESIPT 2-(2-hydroxy-phenyl)-4-phenylthiazole potential energy curves

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Computational Insights into the Excited State Intramolecular Proton Transfer Reactions in Ortho-hydroxylated Oxazolines

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Chinese Journal of Structural Chemistry 2021年第5期40卷 540-548,527页

作者： liu gai-mei MA Wei-Jia WANG Yan YANG Yan SONG Xin-Jian School of Chemistry and Environmental Engineering Hubei Minzu UniversityEnshi 445000China Key Laboratory of Magnetic Resonance in Biological Systems National Center for Magnetic Resonance in WuhanState Key Laboratory of Magnetic Resonance and Atomic and Molecular PhysicsWuhan Institute of Physics and MathematicsChinese Academy of SciencesWuhan 430071China

Excited-state intramolecular proton transfer(ESIPT) reactions of three ortho-hydroxylated oxazolines, 2-(4,4-dimethyl-4,5-dihydro-oxazol-2-yl)-phenol(DDOP), 4-(4,4-dimethyl-4,5-dihydro-oxazol-2-yl)-[1,1?-biphenyl]-3-ol(DDOP-C_(6)H_(5)) and 4-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)-3-hydroxy-benzonitrile(DDOP-CN), have been systematically explored by density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods. Two stable configurations(enol and keto forms) are found in the ground states(S_(0)) for all the compounds while the enol form only exists in the first excited states(S_(1)) for the compound modified with electron donating group(-C_(6)H_(5)). In addition, the calculated absorption and emission spectra of the compounds are in good agreements with the experiments. Infrared vibrational spectra at the hydrogen bond groups demonstrate that the intramolecular hydrogen bond O(1)-H(2)···N(3) in DDOP-C_(6)H_(5) is strengthened in the S_(1) states, while the frontier molecular orbitals further reveal that the ESIPT reactions are more likely to occur in the S_(1) states for all the compounds. Besides, the proton transfer potential energy curves show that the enol forms can barely convert into keto forms in the S_(0) states because of the high energy barriers. Meanwhile, intramolecular proton transfer of all the compounds could occur in S_(1) states. The ESIPT reactions of the ortho-hydroxylated oxazolines are barrierless processes for unsubstituted DDOP and electron withdrawing substituted DDOP-CN, while the electron donating substituted DDOP-C_(6)H_(5) has a small barrier, so the electron donating is unfavorable to the ESIPT reactions of ortho-hydroxylated oxazolines.

关键词： excited-state intramolecular proton transfer electron donating group ortho-hydroxylated oxazolines potential energy curves

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基于LabVIEW的USB无线通信接口的设计

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电子技术应用 2007年第12期33卷 121-123页

作者：刘改梅韩慧莲中北大学教育部仪器科学与动态测试重点实验室山西太原030051

结合LabVIEW软件开发平台和USB总线的优点,提出了以LabVIEW为应用程序开发平台的USB无线串行通信系统的设计方案,介绍了USB无线通信设备与PC机接口的软硬件设计方法,重点阐述了USB驱动程序和应用程序的设计方法以及在LabVIEW环境下如何... 详细信息

结合LabVIEW软件开发平台和USB总线的优点,提出了以LabVIEW为应用程序开发平台的USB无线串行通信系统的设计方案,介绍了USB无线通信设备与PC机接口的软硬件设计方法,重点阐述了USB驱动程序和应用程序的设计方法以及在LabVIEW环境下如何调用动态链接库完成应用程序与驱动程序的链接,从而实现在LabVIEW应用软件下进行USB无线通信。该接口界面简单灵活、接口便捷可靠,为进行实验室研究和工业测试提供了很好的利用价值。

关键词： USB LabVIEW 无线数据传输

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沙特轻质原油常压渣油中含氮化合物的表征

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石油炼制与化工 2017年第5期48卷 101-106页

作者：刘美盖钰垚赵德智刘金东辽宁石油化工大学化学化工与环境学部辽宁抚顺113001

采用正、负离子模式下的电喷雾电离源(ESI)傅里叶变换离子回旋共振质谱(FT-ICR MS)研究沙特轻质原油常压渣油中所含的含氮化合物。从分子水平检测碱性和非碱性含氮化合物在沙特轻质原油常压渣油中的分布。结果表明:相对丰度最高的碱性... 详细信息

采用正、负离子模式下的电喷雾电离源(ESI)傅里叶变换离子回旋共振质谱(FT-ICR MS)研究沙特轻质原油常压渣油中所含的含氮化合物。从分子水平检测碱性和非碱性含氮化合物在沙特轻质原油常压渣油中的分布。结果表明:相对丰度最高的碱性和非碱性化合物类型均为含一个氮原子的N_1类化合物;非碱性的N_1类化合物主要是以吡咯环为中心官能团的化合物,苯并卡唑和二苯并咔唑类化合物含量最高;碱性的N_1类化合物主要是以吡啶氮为中心官能团的化合物,其类型分布相对非碱性N_1类化合物更加均匀。

关键词：傅里叶变换离子回旋共振质谱含氮化合物分子表征常压渣油

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接种卡介苗化脓感染的护理

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陇东学院学报 2013年第3期24卷 68-69页

作者：王芳刘改梅庆阳市中医医院公共卫生科甘肃庆阳745000

报告一例接种卡介苗后,因处理不当造成局部脓疱疮感染的患儿治疗及护理的过程。探讨感染的原因并进行分析,提出及时给予心理疏导、正确的治疗护理、有效的告知制度,以及正确的接种方法是保证卡介苗接种成功的有效措施.

关键词：卡介苗脓疱疮湿敷心理疏导护理

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Hydrogen sulfide reduces oxidative stress in Huntington's disease via Nrf2

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Neural Regeneration Research 2025年第6期20卷 1776-1788页

作者： Zige Jiang Dexiang liu Tingting Li Chengcheng gai Danqing Xin Yijing Zhao Yan Song Yahong Cheng Tong Li Zhen Wang Department of Physiology School of Basic Medical SciencesCheeloo College of MedicineShandong UniversityJinanShandong ProvinceChina Department of Medical Psychology and Ethics School of Basic Medicine SciencesCheeloo College of MedicineShandong UniversityJinanShandong ProvinceChina Department of Neurosurgery Surgery Qingdao Municipal HospitalQingdaoShandong ProvinceChina

The pathophysiology of Huntington's disease involves high levels of the neurotoxin quinolinic acid. Quinolinic acid accumulation results in oxidative stress, which leads to neurotoxicity. However, the molecular and cellular mechanisms by which quinolinic acid contributes to Huntington's disease pathology remain unknown. In this study, we established in vitro and in vivo models of Huntington's disease by administering quinolinic acid to the PC12 neuronal cell line and the striatum of mice, respectively. We observed a decrease in the levels of hydrogen sulfide in both PC12 cells and mouse serum, which was accompanied by down-regulation of cystathionine β-synthase, an enzyme responsible for hydrogen sulfide production. However, treatment with NaHS(a hydrogen sulfide donor) increased hydrogen sulfide levels in the neurons and in mouse serum, as well as cystathionine β-synthase expression in the neurons and the mouse striatum, while also improving oxidative imbalance and mitochondrial dysfunction in PC12 cells and the mouse striatum. These beneficial effects correlated with upregulation of nuclear factor erythroid 2-related factor 2 expression. Finally, treatment with the nuclear factor erythroid 2-related factor 2inhibitor ML385 reversed the beneficial impact of exogenous hydrogen sulfide on quinolinic acid-induced oxidative stress. Taken together, our findings show that hydrogen sulfide reduces oxidative stress in Huntington's disease by activating nuclear factor erythroid 2-related factor 2,suggesting that hydrogen sulfide is a novel neuroprotective drug candidate for treating patients with Huntington's disease.

关键词： apoptosis cystathionine-β-synthase nuclear factor erythroid 2-related factor 2 Huntington's disease hydrogen sulfide mitochondrion neuroplasticity oxidative stress quinolinic acid reactive oxygen species

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Laser direct writing of flexible multifunctional airflow sensors on the Kevlar fabric

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Nano Research 2025年第1期18卷 443-454页

作者： Wei Wang Zi-Qing Chen Yong-Qi Li Yu-Long Wang mei-Chen liu Yun-Bo Ruan Yang Zhang Shu-Juan liu Qiang Zhao College of Electronic and Optical Engineering and College of Flexible Electronics(Future Technology) Nanjing University of Posts and TelecommunicationsNanjing 210023China State Key Laboratory of Organic Electronics and Information Displays and Jiangsu Key Laboratory for Biosensors Institute of Advanced Materials(IAM)Nanjing University of Posts and TelecommunicationsNanjing 210023China Zhe Jiang Topsun Logistic Control CO. LTD.Yuhuan 317600China Department of Rehabilitation Medicine School of Acupuncture-Moxibustion and Tuina and School of Health Preservation and RehabilitationNanjing University of Chinese MedicineNanjing 210023China

The growing interest in flexible devices has emerged as a global trend due to their advantages in flexibility,lightweight structure,and wearability,addressing the limitations of traditional *** wearable airflow sensors have been previously reported,the development of flexible fabric-based airflow sensors capable of functioning in environments with open flames—critical for fire rescue operations—has yet to be explored,largely due to the poor fire resistance of conventional *** this work,we first present a flexible,wearable,and multifunctional airflow sensor with excellent fire-resistant properties,fabricated through a simple direct laser writing *** sensor maintains airflow detection capabilities even in the presence of open ***,the fabrication of fabric-based sensors involves complex procedures such as carbon materials doping or vapor-phase deposition,leading to lengthy preparation cycles and high ***,fabric-based devices are inherently prone to *** address these challenges,we introduce twice-vertical laser-induced graphene(TVLIG)as a sensitive and reliable component for fire-resistant airflow *** resulting TVLIG/Kevlar fabric can be integrated into various garments,particularly protective suits,to form sensitive and fire-resistant airflow sensors capable of detecting airflow velocity and direction in both two-dimensional(2D)and three-dimensional(3D)spaces during fire ***,the TVLIG patterns can be expanded to multifunctional platforms,such as glucose detection for injured individuals,offering further applications in rescue *** functional expansion reduces the burden on rescue personnel and streamlines device *** its outstanding sensing capabilities,fire resistance,and expandability,the developed flexible airflow sensor shows great potential for various real-world rescue scenarios,promising advancements in wearable sensing technology for rescue enginee

关键词： flexible airflow sensor direct laser writing twice-vertical laser-induced graphene fire accident rescue Kevlar fabric

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八一地震台水位异常分析

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防灾减灾学报 2019年第3期35卷 69-72页

作者：郝得利郑红巍刘改梅巴彦淖尔市地震局

通过对八一地震台井水位2017年出现的流体异常事件进行跟踪核实和分析,探讨了水位异常变化的原因。结合该井水文地质、井孔条件,分析了观测数据,开展了水温梯度、水流量测量等工作,得到以下认识:八一井套管封闭完好,出水量稳定,井水矿... 详细信息

通过对八一地震台井水位2017年出现的流体异常事件进行跟踪核实和分析,探讨了水位异常变化的原因。结合该井水文地质、井孔条件,分析了观测数据,开展了水温梯度、水流量测量等工作,得到以下认识:八一井套管封闭完好,出水量稳定,井水矿化度高,水位异常变化是观测系统中多种因素共同作用的结果。

关键词：八一地震台异常流体地震监测

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Recent progress in the applications of presynaptic dopaminergic positron emission tomography imaging in parkinsonism

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Neural Regeneration Research 2025年第1期20卷 93-106页

作者： Yujie Yang Xinyi Li Jiaying Lu Jingjie Ge Mingjia Chen Ruixin Yao mei Tian Jian Wang Fengtao liu Chuantao Zuo Key Laboratory of Arrhythmias Ministry of EducationDepartment of Medical GeneticsShanghai East HospitalSchool of MedicineTongji UniversityShanghaiChina Department of Neurology National Research Center for Aging and MedicineNational Center for Neurological Disordersand State Key Laboratory of Medical NeurobiologyHuashan HospitalFudan UniversityShanghaiChina Department of Nuclear Medicine&PET Center National Center for Neurological Disordersand National Clinical Research Center for Aging and MedicineHuashan HospitalFudan UniversityShanghaiChina International Human Phenome Institutes(Shanghai) ShanghaiChina Human Phenome Institute Fudan UniversityShanghaiChina

Nowadays,presynaptic dopaminergic positron emission tomography,which assesses deficiencies in dopamine synthesis,storage,and transport,is widely utilized for early diagnosis and differential diagnosis of *** review provides a comprehensive summary of the latest developments in the application of presynaptic dopaminergic positron emission tomography imaging in disorders that manifest *** conducted a thorough literature search using reputable databases such as PubMed and Web of *** criteria involved identifying peer-reviewed articles published within the last 5 years,with emphasis on their relevance to clinical *** findings from these studies highlight that presynaptic dopaminergic positron emission tomography has demonstrated potential not only in diagnosing and differentiating various Parkinsonian conditions but also in assessing disease severity and predicting ***,when employed in conjunction with other imaging modalities and advanced analytical methods,presynaptic dopaminergic positron emission tomography has been validated as a reliable in vivo *** validation extends to screening and exploring potential neuropathological mechanisms associated with dopaminergic *** summary,the insights gained from interpreting these studies are crucial for enhancing the effectiveness of preclinical investigations and clinical trials,ultimately advancing toward the goals of neuroregeneration in parkinsonian disorders.

关键词： aromatic amino acid decarboxylase brain imaging dopamine transporter Parkinson’s disease parkinsonism positron emission tomography presynaptic dopaminergic function vesicle monoamine transporter type 2

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Clinical value of combining epirubicin with mindfulness intervention in patients with urinary system tumors and depression

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World Journal of Psychiatry 2025年第1期15卷 54-62页

作者： Juan liu Yan-Ping Guo Yan-mei Lu Bei-Lin Wang Department of Urology Surgery Zhumadian Central HospitalZhumadian 463000Henan ProvinceChina Department of Psychiatry Zhumadian Mental HospitalZhumadian 463000Henan ProvinceChina

BACKGROUND Urinary system tumors often cause negative psychological symptoms,such as depression and dysphoria which significantly impact immune function and indirectly affect cancer *** epirubicin(EPI)is recommended by the European Association of Urology and can improve prognosis,its long-term use can cause toxic side effects,reduce treatment compliance,and increase psycho-logical ***,an appropriate intervention mode is *** This was a retrospective study including 110 patients with urinary system tumors and depression admitted to Zhumadian Central Hospital between March 2021 and July *** were divided into conventional(n=55)and joint inter-vention(n=55)*** conventional group received mitomycin and routine nursing,while the joint intervention group received EPI and mindfulness *** groups underwent three cycles of *** function(CD4+cells,CD8+cells,CD4+/CD8+ratio),tumor marker levels[urinary bladder cancer antigen(UBC),bladder tumor antigen(BTA)and nuclear matrix protein 22(NMP22)],quality of life questionnaire-core 30(QLQ-C30),17-item Hamilton depression scale(HAMD-17),and cancer-related fatigue[cancer fatigue scale(CFS)]were *** reactions and nursing satisfaction were recorded and *** Post-intervention,CD4+,CD8+,and CD4+/CD8+levels increased in both groups,with the joint intervention group showing more significant improvement(P<0.05).Tumor marker levels(NMP22,BTA,and UBC)were lower in the joint intervention group compared to the conventional group(P<0.05).The joint intervention group also showed a greater reduction in HAMD-17 scores(9.38±3.12 vs 15.45±4.86,P<0.05),higher QLQ-C30 scores,and lower CFS scores(both P<0.05).Additionally,the joint intervention group had a lower incidence of adverse reactions and higher nursing satisfaction(P<0.05).CONCLUSION EPI combined with mindfulness intervention significantly improved clinical outcomes in patients with urinar

关键词： Urinary system tumor Bladder cancer Prostate cancer Depression Epirubicin

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