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Density Functional.Th.ory Study of Exoh.dral.Carbon Atoms Effect on El.ctroph.l.city of Nicotine: Comparative Anal.sis

作者： (加)大卫·h. 罗斯

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Computational.Ch.mistry 2016年第1期4卷 17-31页

作者： S. Dh.ivamal.r l. Sugi K. Ambigai Department of Ph.sics Government Arts College for Women (Autonomous) Pudukkottai India Department of Ph.sics Bharath College of Science & Management Thanjavur India

In recent years, many studies h.ve been done on th. structure of ful.erene as medicine nano carrier compounds. On th.s basis, Quantum mechanical.cal.ul.tions h.ve been done and th. effect of th. nicotine compound in structure of Nanoful.erene C12 w.s studied. Density Functional.Th.ory (DFT) can be used to cal.ul.te an accurate el.ctronic structure, h.MO and l.MO energies, Mul.iken ch.rge of atoms, energetic orbital.l.vel., gl.bal.h.rdness, ch.mical.potential.and el.ctroph.l.city of systems, and final.y ch.mical. ph.sical.properties of ful.erene and ful.erene derivatives. Th.oretical.cal.ul.tions such.as Natural.Bond Orbital.(NBO) are very important to understand th. path.ays of el.ctron transfer in assembl.es. Consequentl., th. obtained resul.s sh.w.d th.t energy orbital.l.vel. decreased considerabl. by l.nking structure of Nanoful.erene to th. structure of Nicotine. Th. intramol.cul.r interaction is formed by th. orbital.overl.p betw.en C-C, C-N, C-h.anti bonding orbital.w.0}ch.resul.s an intermol.cul.r ch.rge transfer (ICT) from a l.w.s val.nce orbital.(donor), w.th.a decreasing of its occupancy, to a non-l.w.s orbital.(acceptor). Th. interacting effect is al.o discussed in terms of th. change in th. C-C bond l.ngth., net atomic ch.rge distribution, total.dipol. moment. Th. obtained resul.s indicate th.t th. C-C distances are enl.rged interaction. Furth.rmore, th.re is a compl.te change in th. net atomic ch.rge distribution, as w.l. as a corresponding increase in th. val.e of th. total.dipol. moment. On th. basis of ful.y optimized ground-state structure, TDDFT//B3l.P/3-21G* cal.ul.tions h.ve been performed to determine th. l.w.l.ing excited states of nanoful.erene interacting w.th.nicotine (NFN).

关键词： DFT El.ctroph.l.city Ch.mical.h.rdness Ch.mical.Potential Nano Ful.erene Nicotine

Recent advances in pol.meric membranes for CO_2 capture

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Ch.nese Journal.of Ch.mical.Engineering 2018年第11期26卷 2238-2254页

作者： Yang h.n w.S.w.nston h. w.l.iam G.l.w.ie Department of Ch.mical.and Biomol.cul.r Engineering and Department of Material. Science and Engineering The Ohio State University

Membrane and membrane process h.ve been considered as one of th. most promising tech.ol.gies for mitigating CO_2 emissions from th. use of fossil.fuel.. In th.s paper, recent advances in pol.meric membranes for CO_2 capture are review.d in terms of material.design and membrane formation. Th. sel.cted pol.meric material. are grouped based on th.ir gas transport mechanisms, i.e., sol.tion‐diffusion and facil.tated transport. Th. discussion of sol.tion‐diffusion membranes encompasses th. recent efforts to sh.ft th. upper bound barrier, incl.ding th. enh.nced CO_2 sol.bil.ty in several.rubbery pol.mers and novel.meth.ds to construct sh.pe-persisting macromol.cul.s w.th.unprecedented sieving abil.ty. Th. carrier-bearing facil.tated transport membranes are categorized based on th. specific CO_2-carrier ch.mistry. Final.y, opportunities and ch.l.enges in practical.appl.cations are al.o discussed, incl.ding post-combustion carbon capture(CO_2/N2), h.drogen purification(CO_2/h.), and natural.gas sw.etening(CO_2/Ch.).

关键词： Carbon capture Pol.meric membrane Gas separation

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马克思主义、商业道德和企业的社会责任

社会科学研究 2008年第2期 138-143页

作者：威廉姆.h.肖袁中树美国圣荷塞州立大学哲学系中共吉林省委党校哲学教研部

马克思主义理论和企业的商业道德之间的关系并不像人们想像中的那么遥远,本文主要探讨了商业道德问题的本质以及它与传统马克思主义理论之间的联系,回答了针对商业伦理学的下述马克思主义式异议:商业伦理要么不可能,要么不相关。阐明了... 详细信息

马克思主义理论和企业的商业道德之间的关系并不像人们想像中的那么遥远,本文主要探讨了商业道德问题的本质以及它与传统马克思主义理论之间的联系,回答了针对商业伦理学的下述马克思主义式异议:商业伦理要么不可能,要么不相关。阐明了承担相应的社会道德责任对企业的重要性。

关键词：马克思主义商业道德企业社会责任

On Studies of Crystal.Structure and El.ctron Paramagnetic Resonance of（η5-C5h.）2 Nb[Ch.Si（Ch.）3]2

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Ch.mical.Research.in Ch.nese Universities 1985年第1期 7-14页

作者： l.u Juzh.ng (Institute of Th.oretical.Ch.mistry,Jil.n University,changch.n)Pel.rsen J. l. (Department of Ch.mistry,w.st Virginia University,U.S.A.)

(η5-C6h.)2 NbcCh.Si(Ch.)3]2 h.s been prepared and ch.racterized by X-ray diffraction meth.d and sol.tion and frozen-gl.ss *** compound crystal.izes in a monocl.nic space group P21/O w.th.l.ttice parameters a=13.291(A),b=12.406(A),σ=13.901A,β=115.40,V=2070A and Z=4 Ful.-matrix l.ast-squares refinement of th. diffractometry data l.d to final.discrepancy indices of K(F0)=0.043,R(F02)=0.057,Rw.F02)=*** computer simul.tion of th. frozen-gl.ss spec trum of th. compound,th. principal.components of th. g and T tensors are gx=***=2.0075,gz=2.0020,Tx=-89.2G,Ty=-136.9G,Tz=-*** observed anisotropy for th. h.perfine interaction arises from th. admixture of 4dz2 and 4dx2-y2 ch.racter in th. *** ratio of mixing coefficients a2/b2=10.3.

关键词： On Studies of Crystal.Structure and El.ctron Paramagnetic Resonance of Nb[Ch.Si C5h. Ch.

台湾h.SD台站2007～2008年观测的地面旋转和平移运动

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世界地震译丛 2010年第1期41卷 76-84,F0003页

作者： Ch.n-Ch. l.u Bor-Sh.uh.h.ang w. h. K. l.e Ch.n-Jen l.n 冯静（译）赵仲和（校）不详中国地震局地球物理研究所

受仪器限制,地面旋转运动直到过去10年才被观测到。日本对地震近场旋转的观测(Takeo,1998)表明,地面旋转运动是经典弹性理论估计值的很多倍。由于利用类似Takeo所用的旋转传感器没有得到有价值的地面旋转运动,于是我们在台湾东部h.SD台... 详细信息

受仪器限制,地面旋转运动直到过去10年才被观测到。日本对地震近场旋转的观测(Takeo,1998)表明,地面旋转运动是经典弹性理论估计值的很多倍。由于利用类似Takeo所用的旋转传感器没有得到有价值的地面旋转运动,于是我们在台湾东部h.SD台站布设了灵敏得多的旋转速度传感器(R-1型)。在2004年12月7日至2006年11月12日的一期观测实施期间共记录到数百个地震。这主要是解决野外观测问题的一次实习;一期观测最终因其中两台R-1传感器停止工作而结束。2007年春我们重新安装了K2+R1型仪器,从而开展了二期观测。从2007年5月8日到2008年2月17日,我们观测了52个地方震,记录到信噪比>～5的好的旋转速度信号和信噪比>～10的极好的平移加速度信号。可惜的是,2008年2月中旬h.SD台站被洪水淹没,野外观测由此中断,一直到2008年6月才恢复正常观测。本文叙述了迄今为止h.SD台站对地面旋转和平移运动的观测,集中描述了我们的仪器和二期观测期间所得到的52个地方震的数据,并给出一些很初步的结果。

关键词：野外观测旋转运动平移运动地面台站台湾地区旋转传感器加速度信号

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转型国家经济发展差异分析

经济学家 1999年第1期 108-116页

作者： h.黑尔 S.托伯柏林大学经济学院柏林自由大学经济政策与经济史研究中心

在计划经济向市场经济转变的过程中，前计划经济国家可以划分为三种不同的类型，影响其发展差异的因素可归结为降低通货膨胀和解决企业高负债的方法。捷克和中国较好地解决了上述问题。

关键词：转型经济通货膨胀企业负债对比研究经济发展

Synth.sis and properties of pol.(1-ph.nyl.1-octyne)s containing stereogenic and ch.omoph.ric pendant groups

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Science Ch.na Ch.mistry 2009年第10期52卷 1691-1702页

作者： l.M Jacky w.Y. JIM Cath. K.w. Kw.K h.i Sing Department of Ch.mistry The Hong Kong University of Science & Technology Center for Displ.y Research The Hong Kong University of Science & Technology

Pol.(1-ph.nyl.1-octyne)s containing different stereogenic and ch.omoph.ric pendants {-[(C6h.3)C= C(C6h.-p-CO2-R)] n -R = [(1S)-endo]-(?)-borneyl.(P3), (1R,2S,5R)-(?)-menth.l.(P4), -C6h.-p-(1R,2S,5R)-(?)-menth.l.(P5), 2-napth.l.(P6), 4-biph.nyl.l.(P7)} h.ve been designed and synth.sized. Th. pol.mers are prepared in moderate yiel.s by w.l.-Ph.Sn and possess h.gh.mol.cul.r w.igh.s (M w.up to 64000). Th. structures and properties of th. pol.mers are ch.racterized and eval.ated by NMR, TGA, UV, CD, Pl. and El.anal.ses. Al. th. pol.mers are th.rmal.y stabl. and th.ir temperatures for 5% w.igh. l.ss l.cate in th. range of 300 to 416°C under nitrogen. Th. energy band gaps of al. th. pol.mers are ～3.0 eV. Pol.mers P4 and P5 sh.w.CD absorptions associated w.th.th. h.l.city of th. pol.mer segments. Excitation of th. Th. sol.tions of P3–P7 by UV irradiation gives strong bl.e l.gh.s of ～485 nm w.th.quantum yiel.s h.gh.r th.n 20%. Th. th.n fil.s of th. pol.mers al.o emit in th. same spectral.region, indicative of l.ttl. aggregation-caused quench.ng of l.gh. emission. Mul.il.yer El.devices w.th.a configuration of ITO/Pol.mer:PVK/BCP/Al.3/l.F/Al.are constructed, w.1}ch.emit bl.e l.gh.s of ～487 nm. Th. maximum l.minance and external.quantum efficiency vary w.th.th. pendant groups, w.th.P6 exh.biting th. h.gh.st external.quantum efficiency of 0.16%. Th. spectra stabil.ty of th. El.devices is outstanding and th. El.peak maximum experiences l.ttl. change w.th.th. appl.ed vol.age.

关键词： ch.ral ph.tol.minescence pol.acetyl.ne el.ctrol.minescence h.l.city

Ch.racteristics of sil.enafil.erections in h.al.h. young men

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Asian Journal.of Androl.gy 2005年第4期7卷 395-398,页

作者： Onder Yaman Zafer Tokatl. Murat Akand Atil.a h. El.0}n Kadri Anafarta Department of Urol.gy Department of Biostatistics University of AnkaraSchool of MedicineAnkara 06100Turkey

Aim： To determine th. effect of sil.enafil.citrate on th. nocturnal.penil. erections （i.e. time to onset, th. duration of erection, and th. interval.betw.en first and second erections） of h.al.h. young men. Meth.ds： Tw.nty-tw. potent men, 23-29 years ol., w.re recruited for th. study. Al. subjects compl.ted th.ee sessions over consecutive nigh.s using th. RigiScan monitoring device （Dacomed, Minneapol.s, USA）. After a first nigh. of adaptation, nigh. 2 records w.re th.ir basel.ne val.es, and on nigh. 3 th.y received 100 mg of sil.enafil.citrate. Statistical.comparisons w.re done betw.en th. second and th.rd nigh. data. Resul.s： Th. mean time to onset of th. first erection w.th.sil.enafil.citrate w.s （34 ± 18） min, w.0}reas it w.s （74 ± 24） min （P 〈 0.001） w.th.ut sil.enafil.citrate. Th. number of erections observed during th. first 5 h.after sil.enafil.citrate medication w.s 3.6 ± 0.5 in contrast to 2.4 ± 0.5 w.th.no medica- tion （P = 0.001）. Th. interval.betw.en first and second erections w.s sh.rter w.th.sil.enafil.citrate：（52 ± 26） min vs. （85 ± 34） min （P = 0.01）. Th. duration of th. l.st erection w.s statistical.y significantl. l.nger w.th.th. sil.enafil.citrate：（64 ± 33） min vs. （42 ± 28） min （P 〈 0.01）. Concl.sion： h.al.h. young men ach.eved erection w.th.n 34 min after sil.enafil.citrate administration, w.0}ch.is sh.rter th.n th. 1 h.interval.proposed by th. manufacturer. Th. interval.betw.en th. first and second erections w.s sh.rter and th. duration of th. l.st nocturnal.erection w.s l.nger.

关键词： sil.enafil.citrate nocturnal.erection nocturnal.penil. tumescence rigidity testing erectil. dysfunction