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Theoretical study on S_1(~1B_(3u)) state electronic structure and absorption spectrum of pyrazine

Science china chemistry 2008年第12期51卷 1166-1173页

作者： he rongxing1, zhu chaoyuan 2, chin chih-hao3 & lin sheng-hsien2,3 1 college of chemistry and chemical engineering, southwest university, chongqing 400715, china 2 Department of Applied chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung university, Hsinchu 300, china 3 Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, china college of chemistry and chemical engineering Southwest University Chongqing China Department of Applied chemistry Institute of Molecular Science and Center for Interdisciplinary Molecular Science National Chiao-Tung University Hsinchu China Institute of Atomic and Molecular Sciences Academia Sinica Taipei China

Making use of a set of quantum chemistry methods, the harmonic potential surfaces of the ground state (S0(1Ag)) and the first (S1(1B3u)) excited state of pyrazine are investigated, and the electronic structures of the two states are characterized. In the present study, the conventional quantum mechanical method, taking account of the Born-Oppenheimer adiabatic approximation, is adopted to simulate the absorp-tion spectrum of S1(1B3u) state of pyrazine. The assignment of main vibronic transitions is made for S1(1B3u) state. It is found that the spectral profile is mainly described by the Franck-Condon progression of totally symmetric mode ν6a. For the five totally symmetric modes, the present calculations show that the frequency differences between the ground and the S1(1B3u) state are small. Therefore the displaced harmonic oscillator approximation along with Franck-Condon transition is used to simulate S1(1B3u) absorption spectra. The distortion effect due to the so-called quadratic coupling is demonstrated to be unimportant for the absorption spectrum, except the coupling mode ν10a. The calculated S1(1B3u) ab-sorption spectrum is in reasonable agreement with the experimental spectra.

关键词： pyrazine absorption spectrum quantum mechanical method electronic structure

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Regulating the key performance parameters for Hg-based IR NLO chalcogenides via bandgap engineering strategy

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chinese chemical Letters 2024年第10期35卷 490-494页

作者： A-Yang Wang sheng-Hua Zhou Mao-Yin Ran Xin-Tao Wu Hua lin Qi-Long zhu State Key Laboratory of Structural chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of Sciences(CAS)Fuzhou 350002China Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of china Fuzhou 350108China college of chemistry Fuzhou UniversityFuzhou 350108China university of chinese Academy of Sciences Bejing 100049China

Recently,non-centrosymmetric(NCS)Hg-based chalcogenides have garnered significant interest due to their strong second-harmonic-generation intensities(deff),making them attractive candidates for infrared nonlinear optical(IR-NLO)***,achieving both wide band gaps(Eg)and large phasematched deffsimultaneously in these materials remains a challenge due to their inherent constraints on each *** this research,we have successfully obtained two quaternary NCS Hg-based chalcogenides,Rb2HgGe_(3)S_(8)and Cs_(2)HgGe_(3)S_(8),by implementing a bandgap engineering strategy that involves alkali metal introduction and Hg/Ge ratio *** compounds consist of 2D[Hg Ge_(3)S_(8)]_(2)–anionic layers made of 1D[HgGeS_(6)]^(6–)chains and dimeric[Ge_(2)S_(6)]_(4–)polyhedra arranged alternately,and the charge-balanced Rb+/Cs+cations located between these ***,Rb_(2)HgGe_(3)S_(8)and Cs_(2)HgGe_(3)S_(8)exhibit overall properties required for promising IR-NLO materials,including sufficient PM deff(0.55–0.70×AgGaS_(2)@20_(5)0 nm),large Eg(3.27–3.41 e V),giant laser-induced damage thresholds(17.4–19.7×AgGaS_(2)@1064 nm),broad optical transmission intervals(0.32–17.5μm),and suitable theoretical birefringence(0.069–0.086@2050 nm).Furthermore,in-depth theoretical analysis reveals that the exceptional IRNLO performance is attributed to the synergy effects of distorted[HgS_(4)]and[GeS_(4)]*** study provides a useful strategy for enhancing the Eg and advancing Hg-based IR-NLO materials,which is expected to extended and implemented in other chalcogenide systems.

关键词： Hg-based chalcogenides IR nonlinear material Structure-activity relationship Wide energy gap Bandgap engineering strategy

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Design, Synthesis, and Activities of Novel Derivativesof Isophthalamide and Benzene-1,3-disulfonamide

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chemical Research in chinese Universities 2006年第3期22卷 356-359页

作者： LIU Xiu-jie WANG Song-qing ZHANG jing ZHANG Feng-xia LI Gui-zhu WANG Bao-jie Shao Ying-lu ZHANG Li-guang FANG lin CheNG Mao-sheng The college of Pharmaceutical engineering Shenyang Pharmaceutical University Shenyang 110016 P.R. China The college of Pharmaceutical and Biotechnology Tianjin University Tianjin 300072 P. R. China The School of Biology and chemistry Tianjin University of Technology Tianjin 300191 P. R. China

Based on the antiplatelet aggregation mechanism and the bioisosterism principle of the reference drug picotamide, thirteen novel derivatives of arylamide and arylsulfonamide were designed and prepared. The biological activities of these derivatives were investigated. The chemical structures of the target compounds were confirmed by ^1H NMR and IR. The in vitro activities of antiplatelet aggregation of the thirteen target compounds were assessed by Bore＇s method. Compounds 2b and 8h have significant antiplatelet aggregation activities, which are superior to the corresponding activity of Picotamide.

关键词： Thromboxane Antiplatelet Isophthalamide Disulfonamide Synthesis

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Nucleic acids analysis

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Science china chemistry 2021年第2期64卷 171-203页

作者： Yongxi Zhao Xiaolei Zuo Qian Li Feng Chen Yan-Ru Chen Jinqi Deng Da Han Changlong hao Fujian Huang Yanyi Huang Guoliang Ke Hua Kuang Fan Li Jiang Li Min Li Na Li Zhenyu lin Dingbin Liu Juewen Liu Libing Liu Xiaoguo Liu Chunhua Lu Fang Luo Xiuhai Mao Jiashu Sun Bo Tang Fei Wang Jianbin Wang Lihua Wang Shu Wang lingling Wu Zai-sheng Wu Fan Xia Chuanlai Xu Yang Yang Bi-Feng Yuan Quan Yuan Chao Zhang Zhi zhu Chaoyong Yang Xiao-Bing Zhang Huanghao Yang Weihong Tan Chunhai Fan Institute of Analytical chemistry and Instrument for Life Science The Key Laboratory of Biomedical Information Engineering of Ministry of EducationSchool of Life Science and TechnologyXi’an Jiaotong UniversityXi’an 710049China Institute of Molecular Medicine Shanghai Key Laboratory for Nucleic Acid Chemistry and NanomedicineRenji HospitalSchool of MedicineShanghai Jiao Tong UniversityShanghai 200127China School of chemistry and chemical engineering Frontiers Science Center for Transformative MoleculesInstitute of Translational MedicineShanghai Jiao Tong UniversityShanghai 200240China Cancer Metastasis Alert and Prevention Center Fujian Provincial Key Laboratory of Cancer Metastasis Chemoprevention and ChemotherapyState Key Laboratory of Photocatalysis on Energy and EnvironmentCollege of ChemistryFuzhou UniversityFuzhou 350108China CAS Key Laboratory of Standardization and Measurement for Nanotechnology CAS Center for Excellence in NanoscienceNational Center for Nanoscience and TechnologyBeijing 100190China State Key Lab of Food Science and Technology International Joint Research Laboratory for Biointerface and BiodetectionSchool of Food Science and TechnologyJiangnan UniversityWuxi 214122China Faculty of Materials Science and chemistry Engineering Research Center of Nano-Geomaterials of Ministry of EducationChina University of GeosciencesWuhan 430074China college of chemistry and Molecular engineering Biomedical Pioneering Innovation Center(BIOPIC)Beijing Advanced Innovation Center for Genomics(ICG)Peking-Tsinghua Center for Life SciencesPeking UniversityBeijing 100871China State Key Laboratory of Chemo/Biosensing and Chemometrics College of Chemistry and Chemical EngineeringHunan UniversityChangsha 410082China Division of Physical Biology CAS Key Laboratory of Interfacial Physics and TechnologyShanghai Institute of Applied PhysicsChinese Academy of SciencesShanghai 201800China Bioimaging Center Shanghai Synchrotron Radiation FacilityZhangjiang LaboratoryShanghai Advanced

Nucleic acids are natural biopolymers of nucleotides that store, encode, transmit and express genetic information, which play central roles in diverse cellular events and diseases in living things. The analysis of nucleic acids and nucleic acids-based analysis have been widely applied in biological studies, clinical diagnosis, environmental analysis, food safety and forensic *** the past decades, the field of nucleic acids analysis has been rapidly advancing with many technological *** this review, we focus on the methods developed for analyzing nucleic acids, nucleic acids-based analysis, device for nucleic acids analysis, and applications of nucleic acids analysis. The representative strategies for the development of new nucleic acids analysis in this field are summarized, and key advantages and possible limitations are discussed. Finally, a brief perspective on existing challenges and further research development is provided.

关键词： nucleic acids analysis signal amplification DNA nanotechnology aptamer biosensing

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二维材料最新研究进展

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物理化学学报 2021年第12期37卷 1-151页

作者：常诚陈伟陈也陈永华陈雨丁峰樊春海范红金范战西龚成宫勇吉何其远洪勋胡晟胡伟达黄维黄元季威李德慧李连忠李强林立凌崇益刘鸣华刘楠刘庄 Kian Ping Loh 马建民缪峰彭海琳邵明飞宋礼苏邵孙硕谭超良唐智勇王定胜王欢王金兰王欣王欣然 Andrew T.S.Wee 魏钟鸣吴宇恩吴忠帅熊杰熊启华徐伟高尹鹏曾海波曾志远翟天佑张晗张辉张其春张铁锐张翔赵立东赵美廷赵伟杰赵运宣周凯歌周兴周喻朱宏伟张华刘忠范 Institute of Science and Technology Austria Am Campus 13400 KlosterneuburgAustria Department of chemistry National University of Singapore3 Science Drive 3117543Singapore Department of chemistry The Chinese University of Hong KongShatinNew TerritoriesHong KongChina Key Laboratory of Flexible Electronics and Institute of Advanced Materials Nanjing Tech UniversityNanjing 211816China School of Life Sciences Shanghai UniversityShanghai 200444China Centre for Multidimensional Carbon Materials Institute for Basic ScienceUlsan 44919Korea School of chemistry and chemical engineering Shanghai Jiao Tong UniversityShanghai 200240China School of Physical and Mathematical Sciences Nanyang Technological UniversitySingapore 637371Singapore Department of chemistry City University of Hong KongKowloonHong KongChina Department of Electrical and Computer engineering and Quantum Technology Center University of MarylandCollege ParkMaryland 20742USA School of Materials Science and engineering Beihang UniversityBeijing 100191China Department of Materials Science and engineering City University of Hong KongKowloonHong KongChina Center of Advanced Nanocatalysis(CAN) Hefei National Laboratory for Physical Sciences at the MicroscaleDepartment of Applied ChemistryUniversity of Science and Technology of ChinaHefei 230026China college of chemistry and chemical engineering State Key Laboratory of Physical Chemistry of Solid SurfacesCollaborative Innovation Center of Chemistry for Energy Materials(iChEM)Xiamen UniversityXiamen361005Fujian ProvinceChina State Key Laboratory of Infrared Physics Shanghai Institute of Technical PhysicsChinese Academy of SciencesShanghai 200083China Advanced Research Institute of Multidisciplinary Science Beijing Institute of TechnologyBeijing100081China Beijing Key Laboratory of Optoelectronic Functional Materials&Micro-Nano Devices Department of PhysicsRenmin University of ChinaBeijing 100872China School of Optical and Electronic Information Wuhan National Laboratory

Research on two-dimensional(2D) materials has been explosively increasing in last seventeen years in varying subjects including condensed matter physics, electronic engineering, materials science, and chemistry since the mechanical exfoliation of graphene in 2004. Starting from graphene, 2D materials now have become a big family with numerous members and diverse categories. The unique structural features and physicochemical properties of 2D materials make them one class of the most appealing candidates for a wide range of potential applications. In particular, we have seen some major breakthroughs made in the field of 2D materials in last five years not only in developing novel synthetic methods and exploring new structures/properties but also in identifying innovative applications and pushing forward commercialisation. In this review, we provide a critical summary on the recent progress made in the field of 2D materials with a particular focus on last five years. After a brief backgroundintroduction, we first discuss the major synthetic methods for 2D materials, including the mechanical exfoliation, liquid exfoliation, vapor phase deposition, and wet-chemical synthesis as well as phase engineering of 2D materials belonging to the field of phase engineering of nanomaterials(PEN). We then introduce the superconducting/optical/magnetic properties and chirality of 2D materials along with newly emerging magic angle 2D superlattices. Following that, the promising applications of 2D materials in electronics, optoelectronics, catalysis, energy storage, solar cells, biomedicine, sensors, environments, etc. are described sequentially. Thereafter, we present the theoretic calculations and simulations of 2D materials. Finally, after concluding the current progress, we provide some personal discussions on the existing challenges and future outlooks in this rapidly developing field.

关键词： Two-dimensional materials Transition metal dichalcogenides Phase engineering of nanomaterials Electronics Optoelectronics Catalysis Energy storage and conversion

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