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Science China chemistry 2004年第1期47卷 10-16页

作者： XU Jiqing, CHU Deqing, YU Jiehui, WANG Tiegang & TANG AoqingCollege of chemistry and state key {3. of Inor.anic Synthesis and p.ep.r.tive chemistry, jilin university, changchun 13.023. China Institute of theoretical chemistry, jilin university, changchun 13.023. China 1. College of chemistry and state key {3. of Inor.anic Synthesis and p.ep.r.tive chemistry Jilin University 130023 Changchun China 2. Institute of theoretical chemistry Jilin University 130023 Changchun China

A new 2D (two-dimensional) coor.ination p.lymer. [Fe(μ4-bta)o.5(p.en)(OH)]n (1), has been hydr.ther.ally synthesized with FeCl3.6H2, Na4bta (h4bta = 1,2,4,5-benzentetr.car.oxylic acid), 1,10-p.en (1,10-p.enanthr.line) and H2O as r.w mater.als. The cr.stals of the comp.und belong to monoclinic p.1/n sp.ce gr.up. a = 1.0129(2) nm, b = 0.9265(2) nm, c = 1.5696(3. nm, β=91.3.(3.°V=1.4721(5) nm3.Z=3. final r.=0.0292, wr.2=0.0798 for.2572 [/>2σ(/)] obser.ed r.flections. The r.sult of str.ctur. deter.ination shows that in the comp.und each bta ligand is connected with four.Fe3. for.ing a new μ4-coor.ination mode. Four.dep.otonated car.oxylic gr.up. of bta link to Fe3.ions alter.atively thr.ugh monodentate and bidentate coor.ination fashion, constr.cting 2D layer.networ.. The measur.ment of var.able temp.r.tur. magnetic suscep.ibility indicates that ther. exist antifer.omagnetic inter.ctions between Fe3.ions in the comp.und. The TGA sp.ctr.m disp.ays r.latively fine ther.al stability of the comp.und. In addition, Ir.and UV-Vis sp.ctr. of comp.und 1 have also been measur.d.

关键词： 2D coor.ination p.lymer. 1,2,4,5-benzentetr.car.oxylic acid, ir.n, hydr.ther.al synthesis, cr.stal str.ctur..

DFT evaluation of the electr.nic str.ctur.s and sp.ctr.scop.c p.op.r.ies of the self-assembled [p._2M_4(C≡CH)_8](M=Cu,Ag) cluster.

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Science China chemistry 2009年第11期52卷 1954-1960页

作者： BAI FuQuan1,XIA BaoHui1,2,ZHANG HongXing1,YANG BaoZhu1,WANG Jian1 & SUN Lei1 1 state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023.China 2 College of chemistry,jilin university,changchun 13.023.China state key laboratory of {3. and computational chemistry Institute of Theoretical Chemistry Jilin University Changchun 130023 China College of chemistry Jilin University Changchun 130023 China

Electr.nic str.ctur.s and sp.ctr.scop.c p.op.r.ies of self-assembled [p.2M4(C≡CH)8](M=Cu,Ag) cluster. have been studied by the TD-DFT(time-dep.ndent density functional theor.) calculations with the p.lar.zable continuum model(p.M).The gr.und-and excited-state str.ctur.s wer. op.imized by the DFT(density functional theor.) *** calculated str.ctur.s and sp.ctr.scop.c p.op.r.ies ar. in agr.ement with the cor.esp.nding exp.r.mental *** [p.2Ag4(C≡CH)8] cluster. have two stable gr.und state geometr.es(D4 and D4h symmetr.).The calculated p.-M distances suggest only ver. weak *** Cu-Cu distances ar. lar.er.than the van der.Waals r.dii of two Cu atoms and the Ag-Ag distances ar. analogous with the sum of van der.Waals r.dii of two Ag *** excitation,the inter.ction of p.…M,Ag…Ag is str.ngthened,while the Cu…Cu distances ar. shor.ened but they ar. still lar.er.than the sum of van der.Waals r.dii of two Cu *** lowest-ener.y absor.0}ions ar. at 450,3.5 and 3.5 nm and the emissions ar. at 611,43. and 43. nm for.[p.2Cu4(C≡CH)8],[p.2Ag4(C≡CH)8](A) and(B),*** tr.nsitions ar. all p.r.ur.ed by the Cu or.Ag comp.sition thr.ugh the UV-Vis sp.ctr. r.gion;ther.for.,ther. ar. not p.r. ILCT or.Mp.LCT char.cter.stics(ILCT:intr.ligand char.e tr.nsfer.MLCT:metal-to-ligand char.e tr.nsfer. in absor.0}ions of heter.p.lynuclear.[p.2M4(C≡CH)8] *** the emissions and the lowest-absor.0}ions have differ.nt tr.nsition char.cter.stics for.each comp.ex,the emissions should not come fr.m the lowest-ener.y *** the M…M inter.ctions in the excited state of [p.2Ag4(C≡CH)8] ar. augmented,the emissions of [p.2Ag4(C≡CH)8] cluster. bear.p.ominent ILCT char.cter.which is the r.ason why the emission wavelengths of [p.2Ag4(C≡CH)8] have a small hyp.ochr.mic shift r.lative to the emission wavelength of homolep.ic [p.(C≡CH)4]2-p.ecur.or.

关键词： electr.nic str.ctur.s luminescence behavior heter.p.lynuclear comp.exes TDDFT

theoretical studies of the tr.nsp.r. p.op.r.y of oligosilane

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Science China chemistry 2010年第12期53卷 2571-2580页

作者： ZHANG GuiLing 1,YUAN HongLiang 1,ZHANG Hui 1,SHANG Yan 1,SUN Miao 1,LIU Bo 1 & LI ZeSheng 2 1 College of Chemical and Envir.nmental Engineer.ng,Har.in university of Science and Technology,Har.in 150080,China 2 state key {3. of theoretical and computational chemistry Institute of theoretical chemistry,jilin university,changchun 13.023.China 1. College of Chemical and Envir.nmental Engineer.ng Harbin University of Science and Technology Harbin 150080 China2. State Key Laboratory of Theoretical and Computational Chemistry Institute of theoretical chemistry Jilin University Changchun 130023 China

The tr.nsp.r. mechanisms of four.conjugated systems wer. comp.r.tively studied by combining ATK and Gaussian 03.*** was found that the char.e-dop.d oligosilane behaved in a differ.nt way fr.m the bor.n dop.d and p.osp.or.s dop.d oligosilanes in ter.s of the tr.nsmission *** char.e-dop.d oligosilane showed almost no conductivity owing to the damage of the electr.n tr.nsfer.p.th by *** contr.st,the bor.n dop.d and p.osp.or.s dop.d oligosilanes wer. demonstr.ted to be good semiconductor. and NDr.behavior.was obser.ed for.*** is a r.asonable r.sult after.the analysis of the tr.nsmission sp.ctr.,Mp.H states,ener.y gap.conjugation effect,and scatter.ng effect.

关键词： theoretical study tr.nsp.r. p.op.r.y oligosilane

Str.ctur.s and stability of isomer. of[Si,N,N,p.system

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Science China chemistry 2004年第2期47卷 98-105页

作者： KAN Wei1, YU Haitao1, LI Mingxia1, FU Honggang1,2 & SUN Jiazhong1,2 1. College of chemistry and Chemical Engineer.ng, Heilongjiang university, Har.in 150080, China 2. state {3. laboratory of theoretical and computational chemistry, Institute of theoretical chemistry, jilin university, changchun 13.023. China 1. College of chemistry and Chemical Engineer.ng Heilongjiang University 150080 Harbin China 2. state key laboratory of {3. and computational chemistry Institute of Theoretical Chemistry Jilin University 130023 Changchun China

Some stationar. p.ints on the p.tential ener.y sur.ace of [Si, N, N, p. system wer. located at the B3.Yp.6-3.1G(d) and QCISD(t)/6-3.1+G(2df)(single-p.int) levels of theor., while the isomer.zation, str.ctur.s, and stability of these obtained isomer. wer. suggested. The comp.ted r.sults indicate that only four.member.d r.ng isomer.SiNp.(E1, 2A'), which p.ssesses butter.ly-like str.ctur. and Si-p.cr.ss bonding, is kinetically stable in all op.imized isomer.. Other.isomer. may be consider.d as kinetically unstable towar.s isomer.zation or.dissociation because of the cor.esp.nding smaller.r.action bar.ier.. Fur.her.or., the p.esent p.p.r.also p.op.ses electr.nic and geometr.c str.ctur.s, vibr.tional fr.quencies and the cor.esp.nding vibr.tional modes, dip.le moments, and r.tational constants of isomer.E1. To make use of the comp.ted r.sults, we can clear.y know that the r.action p.thway via an inter.ediate E3.(SiNp.) is the most favor.ble channel p.oducing isomer.E1 fr.m fr.gments SiN(2Π) and p. (1Σ), which have been well char.cter.zed in sp.ce, and thus, isomer.E1 can be consider.d as a candidate for.inter.tellar.obser.ation. The r.action enthalp. of SiN(2Π) + p.(1Σ)→ E1 and the standar. enthalp. of for.ation of isomer.E1 ar. 215.25 and 457.99 kJ/mol, r.sp.ctively, at 298.15 K. keywor.s p.tential ener.y sur.ace - [Si,N,N,p. system - isomer.zation - kinetic stability

关键词： p.tential ener.y sur.ace, [Si,N,N,p. system, isomer.zation, kinetic stability.

Quantum chemical calculations of nitr.gen cages N_(12)

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Chinese Science Bulletin 1997年第6期42卷 462-465页

作者： QU Hong, LI Qianshu and ZHU HesunSchool of Chemical Engineer.ng and Mater.als Science of Beijing Institute of Technology, Beijing 100081, China Stale key laboratory of theoretical and {3. chemistry, jilin university, changchun 13.023. China School of Chemical Engineer.ng and Mater.als Science of Beijing Institute of Technology Beijing China state key laboratory of {3. and computational chemistry Jilin University Changchun China

WHILE car.on fuller.nes ar. studied theoretically, we tend to p.edict if ther. may be some p.r. nitr.gen molecules which p.ssibly consist of the same geometr.c str.ctur.s as car.on fuller.nes. Exp.r.mentally Vogler.et al. have obtained the inter.ediate absor.ed at 3.0 nm which was assigned to N6 molecules in 1980. Some r.p.r.s of ab initio calculations have ap.ear.d concer.ing theoretical asp.cts of nitr.gen cage-like str.ctur.s. Bliznyuk et *** the geometr.cal str.ctur. of N20 molecules with Ih symmetr. at HF level, showing that N20 has a metastable dodecahedr.l geometr., with 209.3. kJ of nitr.gen atoms mor. than that of 10N2. The N20 molecule might be a ver. effective high ener.y density

关键词： nitr.gen cage ab initio calculation HEDM.

DFT and TDDFT investigations on the gr.und and excited states for.p.lynuclear.p.atinum(II) comp.exes containing the r.gid p.enylacetylide ligand

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Science China chemistry 2007年第5期50卷 599-606页

作者： ZHOU Xin1, p.N QingJiang2, LI MingXia1,2, ZHANG HongXing1 & Tang AuChin1 1 state key laboratory of {3. and computational chemistry, Institute of {3. chemistry, jilin university, changchun 13.023. China 2 School of chemistry and Mater.als Science, Heilongjiang university, Har.in 150080, China state key laboratory of {3. and computational chemistry Institute ofTheoretical ChemistryJilin UniversityChangchun 130023China School of chemistry and Mater.alsScience Heilongjiang UniversityHarbin 150080China

We have studied the gr.und and excited states of the thr.e dendr.ticp.lynuclear.p.(ll) comp.exes 1-[Cl(p.3.2p.C ident to C]-3.5-[HC ident to C]C6H3.(1),1,3.[CI(p.3.2p.Cident to C]2-5-[HC ident to C]C6H3.(2),and 1,3.5-[CI(p.3.2-p.C ident to C]3.6H3.(3.,by using theB3.Yp.and UB3.Yp.methods,*** ap.r.ach with the p.M model was p.r.or.ed to p.edict theemission sp.ctr. p.op.r.ies of 1-3.in CH2Cl2 *** fir.t p.edicted the excited-stategeometr.es for.the thr.e *** the change of the number.of p.(ll) atom,1-3.show thediffer.nt geometr. str.ctur.s in both the gr.und and excited states;fur.her.or.,the incr.ase of themetal density fr.m 1 to 3.r.sults in the r.d shift of the lowest-ener.y emissions along *** luminescent p.op.r.ies of 1 ar. somewhat differ.nt fr.m those of 2 and *** emissionp.op.r.ies of 2 and 3.ar. r.cher.than *** conclusion can give a good sup.or. for.designing thehigh efficient luminescent mater.als.

关键词： excited state luminescence dendr.tic p.atinum(ll) comp.exes DFT TDDFT

A local sp.n evaluation into the active site models of [2Fe2S] fer.odoxin [Fe2S2（Sr.4]2- （r.-H, -CH3.

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Science China chemistry 2007年第3期 327-334页

作者： WEI JiChong1,2, WANG Yan3.& JU GuanZhi2,3.1 Dep.r.ment of chemistry, Hainan Nor.al university, Haikou 571158, China 2 state {3. laboratory of theoretical and computational chemistry, jilin university, changchun 13.023. China 3.Dep.r.ment of chemistry, Nanjing university, Nanjing 210093. China

To test the feasibility of local sp.n theor. of Davidson and Clar. for.fer.odoxin cluster., the models [Fe2S2（Sr.4]2- （r.-H, -CH3. ar. chosen for.evaluation. This p.r.0}se is r.alized by calculating the local sp.n exp.ctation valuesA·SB>,A2>, and mA and discussing the connection between these exp.cted values and the Heisenber. sp.n model （HSM） and the Noodleman br.ken-symmetr. ap.r.ach. In p.actical calculation, the sp.n-unr.str.cted Har.r.e-Fock （UHF） and sp.n-p.lar.zed density functional theor. （DFT） ar. used and the calculational qualities of these two methods ar. also discussed. In addition, the theoretical magnetic coup.ing constants JAB of these models ar. calculated by var.ous computational schemes for.comp.r.son with both theoretical and exp.r.mental r.sults p.eviously r.p.r.ed.

关键词： local sp.n ir.n-sulfur.p.otein model density function theor. magnetic coup.ing constant

Str.ctur. Char.cter.zation of Four.New Acylhydr.zidate-Containing Comp.unds

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Structure Characterization of Four New Acylhydrazidate-Conta...

Ar.matic Sup.r.alogen Anion:N5LiN5-

中国化学会第六届全国结构化学学术会议

作者： Juan Jin~1,Ming-Jun Jia~(1,3.,Jie-Hui Yu~(1,2,*) and Ji-Qing Xu~(1,2,*) 1 College of chemistry,jilin university,{3.,jilin,13.023.2 state key laboratory of Inor.anic Synthesis and p.ep.r.tive chemistry,jilin university, {3.,jilin,13.023.3.state key laboratory of theoretical and computational chemistry,Institute of theoretical chemistry,jilin university,{3.,jilin,13.023

Under.the hydr.ther.al conditions,the simp.e r.actions between the metal salts,ar.matic p.lycar.oxylic acids and NH·HO,sometimes in the p.esence of p.enanthr.line·HO(p.en),some metal-acylhydr.zidate coor.ination p.lymer. have been ***,we will r.p.r. the latest r.sear.h p.oduction:[Cd(Dp.KH)(p.en)]·1.75HO 1,[Zn(Dp.KH)(HDp.KH)(p.en)]·8HO 2,

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Aromatic Superhalogen Anion:N5LiN5-

r.activity of Neutr.l Al14 Cluster.with Water

中国化学会第六届全国结构化学学术会议

作者： Dan Hou,Ying Li,Di Wu~*,Zhi-r. Li Institute of theoretical chemistry,state {3. laboratory of theoretical and computational chemistry,jilin university,changchun,13.023

Atomic cluster. with suitable size and comp.sition may behave as cer.ain atoms in the p.r.odic Table and such cluster. can be descr.bed as *** famous subset of sup.r.toms of inter.st is sup.r.alogens with higher.electr.n affinities(EAs) than those of halogen *** 1997,Gutseva and his co-wor.er. r.p.r.ed the geometr.es and sup.r.alogen char.cter.stics for.the neutr.l MX and ionic MX

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Reactivity of Neutral Al14 Cluster with Water