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Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane

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Chinese Journal of Chemical Physics 2008年第6期21卷 526-534页

作者： ling qiu xue-dong gong he-ming xiao Institute for Computation in Molecular and Material Science School of Chemical Engineering Nanfing University of Science and Technology Nanjing 210094 China Key Laboratory of Nuclear Medicine Ministry of Health Jiangsu Institute of Nuclear Medicine Wuxi 214063 China

Density functional theory method was employed to study the effect of the nitroamino group as a substituent in cyclopentane and cyclohexane, which usually construct polycyclic or caged nitramines. Based on the optimized molecular structures of two groups of monocyclic nitramines at the B3LYP/6-31G^＊＊ level, the infrared （IR） spectra were obtained and assigned by harmonic vibrational analysis. The calculated results agree reasonably with the available experimental data. According to the principles of statistic thermodynamics, thermodynamic properties were derived from the IR spectra, which were linearly correlated with the number of nitroamino groups as well as the temperature. The contributions of nitroamino groups to thermodynamic properties are in accord with the group additivity.

关键词： Density functional theory Substituent effect Monocyclic nitramine Infrared spectrum Thermodynamic property

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双环-HMX结构和性质的理论研究

化学学报 2005年第5期63卷 377-384页

作者：邱玲肖鹤鸣居学海贡雪东南京理工大学化学系南京210094

在DFT-B3LYP/6-311G水平上,计算研究了高能化合物四硝基四氮杂双环辛烷(双环-HMX)α和β两种异构体的结构和性质.比较分子对称性、分子内氢键和环张力等几何参数以及分子总能量和前线轨道能级等电子结构参数,发现α比β稳定.分子中N—N... 详细信息

在DFT-B3LYP/6-311G水平上,计算研究了高能化合物四硝基四氮杂双环辛烷(双环-HMX)α和β两种异构体的结构和性质.比较分子对称性、分子内氢键和环张力等几何参数以及分子总能量和前线轨道能级等电子结构参数,发现α比β稳定.分子中N—N键较长,N—N键集居数较小,预示该键为热解和起爆的引发键.基于简谐振动分析求得IR谱频率和强度.运用统计热力学方法求得200～1000K温度的热力学性质.以非限制性半经验PM3方法探讨其热解机理,求得各反应通道的过渡态和活化能,发现热解始于侧链N—NO2键的均裂.还从理论上预测了该化合物的密度、爆速和爆压,有助于寻求高能量密度材料(heDM).

关键词： B3LYP 反应通道分子对称性总能量统计热力学过渡态分子内氢键 HMX 热解机理硝基

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四硝基四氮杂双环辛烷气相热解引发机理

含能材料 2005年第2期13卷 74-78,i001页

作者：邱玲肖鹤鸣居学海贡雪东南京理工大学化学系江苏南京210094

运用量子化学中非限制性Hartree Fock自洽场PM3(UHF SCF PM3)分子轨道(MO)方法计算研究了四硝基四氮杂双环辛烷的气相热解引发反应,求得可能的三种不同热解途径的反应过渡态、活化能和位能曲线,揭示了反应中键级、分子几何和原子电荷的... 详细信息

运用量子化学中非限制性Hartree Fock自洽场PM3(UHF SCF PM3)分子轨道(MO)方法计算研究了四硝基四氮杂双环辛烷的气相热解引发反应,求得可能的三种不同热解途径的反应过渡态、活化能和位能曲线,揭示了反应中键级、分子几何和原子电荷的递变规律。发现标题物与通常的硝胺类爆炸物遵循类似的热解引发反应机理,皆始于N—NO2 键的均裂,生成两个自由基。基于统计热力学方法和Eyring的绝对反应速率理论求得该反应的热力学和动力学参数。

关键词：硝基引发机理热解气相键级反应递变规律 Hartree-Fock 类似自洽

Cu^+和Ag^+叠氮盐晶体的周期性ab initio计算

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高等学校化学学报 2005年第11期26卷 2125-2127页

作者：居学海姬广富邱玲肖鹤鸣南京理工大学化学系南京210094

The energy bands,electronic structures of CuN3 and AgN3 crystallines were investigated by periodic ab initio *** charge density projection shows that there are overlaps of isodensities between the terminal nitrogen and metallic ion,indicating that the metals and the azides are combined by covalent *** crystal lattice energies are-781.05 and-840.83 kJ/mol for CuN3 and AgN3 *** results approach the data obtained by Gray′s approximate *** frontier crystal orbital mainly consists of the atomic orbital of azide′s terminal *** energy gap for AgN3 is smaller than that of CuN3,and the highest occupied crystal orbitals of AgN-3 consist of both the atomic orbitals of the terminal nitrogen in azide and the silver ion,which facilitates the electron to leap from terminal nitrogen in azide to metallic ion *** silver azide is slightly more sensitive than copper *** elastic coefficients C11,C22 and C33 of CuN3 are predicted to be 96.52,96.86 and 154.06 GPa,C11 and C22 of AgN3 are 303.29 and 138.80 GPa.

关键词： CuN3和AgN3晶体 Ab initio 能带结构电子结构感度弹性系数

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HNO与O自由基反应的密度泛函理论研究

无机化学学报 2006年第11期22卷 1962-1966页

作者：黄玉成居学海邱玲肖鹤鸣南京理工大学化学系安徽师范大学化学与材料科学学院芜湖241000

用密度泛函理论(DFT)和从头算方法,对HNO与O自由基反应进行了研究。在(U)B3LYP/6-311G和(U)B3LYP/aug-cc-pVTZ水平下优化了反应通道上各驻点(反应物、中间体、过渡态及产物)的几何构型。在(U)QCISD/aug-cc-pVTZ水平下计算了各物种的单点... 详细信息

用密度泛函理论(DFT)和从头算方法,对HNO与O自由基反应进行了研究。在(U)B3LYP/6-311G和(U)B3LYP/aug-cc-pVTZ水平下优化了反应通道上各驻点(反应物、中间体、过渡态及产物)的几何构型。在(U)QCISD/aug-cc-pVTZ水平下计算了各物种的单点能,并对总能量进行了零点能校正。研究结果表明,HNO与O自由基反应过程中存在O→N、O→O和O→H进攻的竞争机制,且存在着多条反应通道。采用过渡态理论计算了600～2000K温度范围内3条慢反应通道的速率常数。求得lnk和1/T之间的线性关系。3种通道的阿累尼乌斯指前因子分别为1.469×1010、1.22×1010(1.06×1010)和2.26×1013。

关键词：密度泛函理论 HNO+O 反应通道反应速率

XELOX doublet regimen versus EOX triplet regimen as first-line treatment for advanced gastric cancer:An open-labeled,multicenter,randomized,prospective phase III trial(EXELOX)

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Cancer Communications 2022年第4期42卷 314-326页

作者： xiao-dong Zhu ming-Zhu Huang Yu-Sheng Wang Wan-Jing Feng Zhi-Yu Chen Yi-Fu he xiao-Wei Zhang Xin Liu Chen-Chen Wang Wen Zhang Jie-Er Ying jun Wu Lei Yang Yan-Ru Qin Jian-Feng Luo xiao-Ying Zhao Wen-Hua Li Zhe Zhang Li-Xin qiu Qi-Rong Geng Jian-ling Zou Jie-Yun Zhang Hong Zheng xue-Feng Song Shu-Sheng Wu Cheng-Yan Zhang Zhe gong Qin-Qin Liu xiao-Feng Wang Qi Xu Qi Wang Jian-Mei Ji Jian Zhao Wei-Jian Guo Department of Gastrointestinal Medical Oncology Fudan University Shanghai Cancer CenterShanghai 200032P.R.China Department of Oncology Shanghai Medical CollegeFudan UniversityShanghai 200032P.R.China Department of Gastroenterology Shanxi Cancer HospitalTaiyuanShanxi 030013P.R.China Department of Medical Oncology The First Affiliated HospitalDivision of Life Science and MedicineUniversity of Science and Technology of ChinaHefeiAnhui 230031P.R.China Department of Abdominal Medical Oncology Cancer Hospital of the University of Chinese Academy of Sciences(Zhejiang Cancer Hospital)Institute of Cancer and Basic Medicine(IBMC)Chinese Academy of SciencesHangzhouZhejiang 310005P.R.China Department of Medical Oncology The First People’s Hospital of ChangzhouChangzhouJiangsu 213004P.R.China Department of Gastroenterology Nantong Tumor HospitalNantongJiangsu 226006P.R.China Department of Oncology Zhengzhou University First Affiliated HospitalZhengzhouHenan 450052P.R.China Department of Biostatistics School of Public HealthFudan UniversityShanghai 200032P.R.China Department of medical oncology Cancer Hospital of Fudan UniversityMinhang BranchShanghai 200032P.R.China

Background:There is no consensus on whether triplet regimen is better than doublet regimen in the first-line treatment of advanced gastric cancer(AGC).We aimed to compare the efficacy and safety of oxaliplatin plus capecitabine(XELOX)and epirubicin,oxaliplatin,plus capecitabine(EOX)regimens in treating ***:This phase III trial enrolled previously untreated patients with AGC whowere randomly assigned to receive the XELOXor *** primary endpoint was non-inferiority in progression-free survival(PFS)for XELOX as compared with EOX on an intention-to-treat ***:Between April 10,2015 andAugust 20,2020,448AGCpatientswere randomized to receive XELOX(n=222)or EOX(n=226).The median PFS(mPFS)was 5.0 months(95%confidence interval[CI]=4.5-6.0 months)in the XELOX arm and 5.5 months(95%CI=5.0-6.0 months)in the EOX arm(hazard ratio[HR]=0.989,95%CI=0.812-1.203;P_(non-inferiority)=0.003).There was no significant difference inmedian overall survival(mOS)(12.0 vs.12.0months,P=0.384)or objective response rate(37.4%vs.45.1%,P=0.291)between the two *** patients with poorly differentiated adenocarcinoma and liver metastasis,the EOX arm had a significantly longer mOS(P=0.021)and a trend of longer mPFS(P=0.073)than the XELOX *** rate of grade 3/4 adverse events(AEs)was 42.2%(90/213)in the XELOX arm and 72.5%(156/215)in the EOX arm(P=0.001).The global health-related quality of life(QoL)score was significantly higher in the XELOX arm than in the EOX arm during ***:This non-inferiority trial demonstrated that the doublet regimen was as effective as the triplet regimen and had a better safety profile and QoL as a first-line treatment for AGC ***,the triplet regimen might have a survival advantage in patients with poorly differentiated adenocarcinoma and liver metastasis.

关键词： Advanced gastric cancer chemotherapy XELOX doublet regimen EOX triplet regimen noninferiority quality of life phase III trial

The In-Flight Realtime Trigger and Localization Software of GECAM

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Research in Astronomy and Astrophysics 2024年第10期24卷 11-24页

作者： xiao-Yun Zhao Shao-Lin Xiong Xiang-Yang Wen Xin-Qiao Li Ce Cai Shuo xiao Qi Luo Wen-Xi Peng dong-Ya Guo Zheng-Hua An Ke gong Jin-Yuan Liao Yan-qiu Zhang Yue Huang Lu Li Xing Wen Fei Zhang Jing Duan Chen-Wei Wang dong-Li Shi Peng Zhang Qi-Bin Yi Chao-Yang Li Yan-Bing Xu xiao-Hua Liang Ya-Qing Liu Da-Li Zhang Xi-Lei Sun Fan Zhang Gang Chen Huan-Yu Wang Sheng Yang xiao-Jing Liu Min Gao Mao-Shun Li Jin-Zhou Wang Xing Zhou Yi Zhao Wang-Chen xue Chao Zheng Jia-Cong Liu Xing-Bo Han Jin-ling Qi Jia Huang Ke-Ke Zhang Can Chen Xiong-Tao Yang dong-Jie Hou Yu-Sa Wang Rui Qiao Xiang Ma xiao-Bo Li Ping Wang Xin-Ying Song Li-ming Song Shi-Jie Zheng Bing Li Hong-Mei Zhang Yue Zhu Wei Chen Jian-Jian he Zhen Zhang Jin Hou Hong-jun Wang Yan-Chao Hao Xiang-Yu Wang Zong-Yuan Yang Zhi-Long Wen Zhi Chang Yuan-Yuan Du Rui Gao xiao-Fei Lan Yan-Guo Li Gang Li Xu-Fang Li Fang-jun Lu Hong Lu Bin Meng Feng Shi Hui Wang Hui-Zhen Wang Yu-Peng Xu Jia-Wei Yang xue-juan Yang Shuang-Nan Zhang Chao-Yue Zhang Cheng-Mo Zhang Zhi-Cheng Tang Cheng Cheng Key Laboratory of Particle Astrophysics Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China University of Chinese Academy of Sciences Chinese Academy of SciencesBeijing 100049China School of Information Science and Technology Southwest Jiaotong UniversityChengdu 611756China Key Laboratory of Stellar and Interstellar Physics and Department of Physics Xiangtan UniversityXiangtan 411105China Physics and Space Science College China West Normal UniversityNanchong 637002China Department of Astronomy Beijing Normal UniversityBeijing 100875China Innovation Academy for Microsatellites of CAS Shanghai 201203China Changchun University of Science and Technology Changchun 130022China Chinese Academy of Sciences South America Center for Astronomy National Astronomical ObservatoriesCASBeijing 100101China

Realtime trigger and localization of bursts are the key functions of GECAM,an all-sky gamma-ray monitor launched on 2020 December *** developed a multifunctional trigger and localization software operating in the CPU of the GECAM Electronic *** onboard software has the following features:high trigger efficiency for real celestial bursts with a suppression of false triggers caused by charged particle bursts and background fluctuation,dedicated localization algorithm optimized for both short and long bursts,and low time latency of the trigger information which is downlinked through the Global Short Message Communication service of the global BeiDou navigation *** paper provides a detailed description of the design and development of the trigger and localization software system for *** covers the general design,workflow,the main functions,and the algorithms used in the *** paper also includes on-ground trigger tests using simulated gamma-ray bursts generated by a dedicated X-ray tube,as well as an overview of the performance for real celestial bursts during its in-orbit operation.

关键词： telescopes instrumentation:detectors methods:observational

The first data release(DR1) of the LAMOST regular survey

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Research in Astronomy and Astrophysics 2015年第8期15卷 1095-1124页

作者： A-Li Luo Yong-heng Zhao Gang Zhao Li-Cai Deng xiao-Wei Liu Yi-Peng Jing Gang Wang Hao-Tong Zhang Jian-Rong Shi Xiang-Qun Cui Yao-Quan Chu Guo-Ping Li Zhong-Rui Bai Yue Wu Yan Cai Shu-Yun Cao Zi-Huang Cao Jeffrey L.Carlin hai-Yuan Chen Jian-jun Chen Kun-Xin Chen Li Chen xue-Lei Chen xiao-Yan Chen Ying Chen Norbert Christlieb Jia-Ru Chu Chen-Zhou Cui Yi-Qiao dong Bing Du dong-Wei Fan Lei Feng Jian-Ning Fu Peng Gao xue-Fei gong Bo-Zhong Gu Yan-Xin Guo Zhan-Wen Han Bo-Liang he Jin-Liang Hou Yong-Hui Hou Wen Hou Hong-Zhuan Hu Ning-Sheng Hu Zhong-Wen Hu Zhi-Ying Huo Lei Jia Fang-Hua Jiang Xiang Jiang Zhi-Bo Jiang Ge Jin xiao Kong Xu Kong Ya-juan Lei Ai-Hua Li Chang-Hua Li Guang-Wei Li hai-Ning Li Jian Li Qi Li Shuang Li Sha-Sha Li Xin-Nan Li Yan Li Yin-Bi Li Ye-Ping Li Yuan Liang Chien-Cheng Lin Chao Liu Gen-Rong Liu Guan-Qun Liu Zhi-Gang Liu Wen-Zhi Lu Yu Luo Yin-Dun Mao heidi Newberg Ji-jun Ni Zhao-Xiang Qi Yong-jun Qi Shi-Yin Shen Huo-ming Shi Jing Song Yi-Han Song Ding-Qiang Su Hong-jun Su Zheng-Hong Tang Qing-Sheng Tao Yuan Tian Dan Wang Da-Qi Wang Feng-Fei Wang Guo-Min Wang hai Wang Hong-Chi Wang Jian Wang Jia-Ning Wang Jian-ling Wang Jian-Ping Wang jun-Xian Wang Lei Wang Meng-Xin Wang Shou-Guan Wang Shu-Qing Wang Xia Wang Ya-Nan Wang You Wang Yue-Fei Wang You-Fen Wang Peng Wei ming-Zhi Wei Hong Wu Ke-Fei Wu xue-Bing Wu Yu-Zhong Wu xiao-Zheng Xing ling-Zhe Xu Xin-Qi Xu Yan Xu Tai-Sheng Yan De-Hua Yang hai-Feng Yang Hui-Qin Yang ming Yang Zheng-qiu Yao Yong Yu Hui Yuan hai-Bo Yuan hai-Long Yuan Wei-Min Yuan Chao Zhai En-Peng Zhang Hua-Wei Zhang Jian-Nan Zhang Li-Pin Zhang Wei Zhang Yong Zhang Yan-Xia Zhang Zheng-Chao Zhang ming Zhao Fang Zhou Xu Zhou Jie Zhu Yong-Tian Zhu Si-Cheng Zou Fang Zuo National Astronomical Observatories Chinese Academy of Sciences Department of Astronomy Peking University Shanghai Astronomical Observatory Chinese Academy of Sciences Nanjing Institute of Astronomical Optics & Technology National Astronomical ObservatoriesChinese Academy of Sciences University of Science and Technology of China Department of Physics Applied Physics and AstronomyRensselaer Polytechnic InstituteTroyNY 12180USA Department of Physics and Astronomy Earlham CollegeRichmondIN 47374USA Universitt heidelberg Zentrum für AstronomieLandessternwarteKnigstuhl 1269117 HeidelbergGermany Department of Astronomy Beijing Normal University Yunnan Observatories Chinese Academy of Sciences Purple Mountain Observatory Chinese Academy of Sciences

The Large sky Area Multi-Object Fiber Spectroscopic Telescope（LAMOST） general survey is a spectroscopic survey that will eventually cover approximately half of the celestial sphere and collect 10 million spectra of stars, galaxies and QSOs. Objects in both the pilot survey and the first year regular survey are included in the LAMOST DR1. The pilot survey started in October 2011 and ended in june 2012, and the data have been released to the public as the LAMOST Pilot Data Release in August 2012. The regular survey started in September 2012, and completed its first year of operation in june 2013. The LAMOST DR1 includes a total of 1202 plates containing 2 955 336 spectra, of which 1 790 879 spectra have observed signalto-noise ratio（SNR） ≥ 10. All data with SNR ≥ 2 are formally released as LAMOST DR1 under the LAMOST data policy. This data release contains a total of 2 204 696 spectra, of which 1 944 329 are stellar spectra, 12 082 are galaxy spectra and 5017 are quasars. The DR1 not only includes spectra, but also three stellar catalogs with measured parameters： late A,FGK-type stars with high quality spectra（1 061 918 entries）, A-type stars（100 073 entries）, and M-type stars（121 522 entries）. This paper introduces the survey design, the observational and instrumental limitations, data reduction and analysis, and some caveats. A description of the FITS structure of spectral files and parameter catalogs is also provided.

关键词： techniques: spectroscopic survey—data release—catalog

党参总多糖提取工艺优化及其对胃癌细胞的抑制作用考察

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中医药导报 2019年第3期25卷 74-79页

作者：邱晓宫晓庆李学涛居瑞军冯靖彭效明王腾李翠清北京石油化工学院化学工程学院燃料清洁化与高效催化减排技术北京市重点实验室北京102617 辽宁中医药大学药学院辽宁大连116600

目的:优化党参总多糖(CPP)提取工艺并研究其对胃癌BGC-823细胞增殖的抑制作用。方法:利用响应面法优化CPP的提取工艺。在单因素实验的基础上选取实验因素和水平,采用3因素3水平的响应面的分析法,根据回归方程分析确定实验的影响因子,优... 详细信息

目的:优化党参总多糖(CPP)提取工艺并研究其对胃癌BGC-823细胞增殖的抑制作用。方法:利用响应面法优化CPP的提取工艺。在单因素实验的基础上选取实验因素和水平,采用3因素3水平的响应面的分析法,根据回归方程分析确定实验的影响因子,优化党参多糖的工艺条件。分别给予10、20、50 mg/mL CPP培养细胞24 h,用Hoechst 33258荧光染色,共聚焦显微镜下观察细胞形态;并用相应浓度的CPP给药48 h,考察其对BGC-823细胞的增殖抑制作用。结果:最佳的提取条件为提取温度64℃,提取时间108 min,乙醇浓度46%;与空白对照比较,共聚焦显微镜下观测到细胞核显著减小皱缩,细胞数目降低,与细胞毒结果相一致,表现出明显的杀伤作用。结论:该研究优选得到了一种CPP的提取工艺,所获得的CPP能够显著抑制胃癌BGC-823细胞,表现出较强的抑制作用,作用机制可能与诱导细胞凋亡有关。

关键词：党参多糖提取单因素响应面胃癌