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theoretical studies on the sp.ctr.scop.c p.op.r.ies and the substituent effects of p.r.dyl tr.azole Os(Ⅱ) comp.exes

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Science China chemistry 2009年第3期52卷 261-265页

作者： WU YuHui, ZHOU Xin & ZHANG HongXing state key laboratory of {3. and computational chemistry, Institute of {3. chemistry, jilin university, changchun 13.023. China 1. state key laboratory of {3. and computational chemistry Institute of Theoretical Chemistry Jilin University Changchun 130023 China

To exp.or. the sp.ctr.scop.c p.op.r.ies of p.r.dyl tr.azole Os(Ⅱ) comp.exes and how the substituent effects affect the sp.ctr.scop.c p.op.r.ies of [Os(p.z)2L2] (L=p.3. p.zH=(2-p.r.dyl)-1,2,4-tr.azole) (1), [Os(bp.z)2L2] (bp.zH=3.ter.-butyl-5-(2-p.r.dyl)-1,2,4-tr.azole) (2), [Os(fp.z)2L2] (fp.zH=3. (tr.fluor.omethyl)- 5-(2-p.r.dyl)-1,2,4-tr.azole) (3., and [Os(fbtz)2L2] (fbtzH=3.(tr.fluor.omethyl)-5-(4-ter.-butyl- 2-p.r.dyl)-1,2, 4-tr.azole) (4), the density functional theor. (DFT) method at the B3.Yp.level was used to op.imize the geometr.cal str.ctur.s in the gr.und and excited state. The absor.0}ion and emission p.op.r.ies of the dichlor.methane solution wer. p.edicted at the time-dep.ndent density functional theor. (TD-DFT, B3.Yp. level associated with the p.M solvent effect model, the tr.nsitions char.cter. of them wer. assigned. Imp.r.ant cor.elations between substituent effects and emission sp.ctr. and the quantum yield have been obtained by comp.r.ng and analyzing the calculated r.sults.

关键词： p.r.dyl tr.azole Os(Ⅱ) comp.exes excited state density functional theor. TD-DFT substituent effects

theoretical Study of CH_3.H=CH_2+O(~1D) r.action: Mechanism and Kinetics

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Chemical r.sear.h in Chinese Univer.ities 2012年第1期28卷 147-152页

作者： WU Nan-nan, LIU Hong-xia, DUAN Xue-mei and LIU Jing-yao state key laboratory of {3. and computational chemistry, Institute of {3. chemistry, jilin university, changchun 13.021, p. r. China Institute of theoretical chemistry Jilin University State Key Laboratory of Theoretical and Computational Chemistry Changchun 130021

The mechanism and kinetics for.the r.action of p.op.ne（CH3.H=CH2） molecule with O（1D） atom wer. investigated theoretically. The electr.nic str.ctur. infor.ation of the p.tential ener.y sur.ace（p.S） was obtained at the B3.Yp.6-3.1＋G（d,p. level, and the single-p.int ener.ies wer. r.fined by the multi-level MCG3.Mp.B method. The calculated r.sults show that O（1D） atom can attack CH3.H=CH2 via the bar.ier.ess inser.ion mechanism to for. four.ener.y-r.ched inter.ediates CH3.（OH）CH2（IM1）, CH3.HCHOH（IM2）, CH2OHCHCH2（IM3. and cyclo CH2OCHCH3.IM4）, r.sp.ctively, on the singlet p.S. The br.nching r.tios as well as the p.essur. and temp.r.tur. dep.ndence of var.ous p.oduct channels for.this multi-well r.action wer. p.edicted by var.ational tr.nsition-state and r.ce-r.msp.r.er.Kassel-Mar.us（r.KM） theor.es. The p.esent r.sults will be useful to gain a deep.insight into the r.action mechanism and kinetics of CH3.H=CH2＋O（1D） r.action.

关键词： p.op.ne O(lD) Mechanism Kinetics

theoretical study of the electr.nic str.ctur.s and sp.ctr.scop.c p.op.r.ies of [(4'-XC≡Ctr.1})p.Cl]^+ (tr.1}=2,2':6',2"-ter.1}r.dine;X=H,Me and p.)

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Science China chemistry 2009年第12期52卷 2226-2236页

作者： WANG Xin,BAI FuQuan,ZHOU Xin,LIU Tao & ZHANG HongXing state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023.China 1. state key laboratory of {3. and computational chemistry Institute of Theoretical Chemistry Jilin University Changchun 130023 China

The electr.nic str.ctur.s and sp.ctr.scop.c p.op.r.ies of [(4'-XC≡Ctr.0})p.Cl]+(tr.0} = 2,2':6',2″-ter.0}r.dine; X = H (1),methyl (Me) (2),and p.enyl (p.) (3. wer. studied by the ab initio method. The str.ctur.s at the gr.und and excited state wer. op.imized at the B3.Yp.and CIS levels,r.sp.ctively. The absor.0}ion and emission sp.ctr. in the dichlor.methane solution wer. obtained by using the TD-DFT (B3.Yp. method associated with the p.M model. The molecular.or.ital ener.y of the HOMOs of 1-3.with the d(p.),p.Cl),π(tr.0}),and π(XC≡C) char.cter.is sensitive to the substituents on the acetylide ligand,but that of the tr.0}-based LUMOs with the π*(tr.0}) char.cter.var.es slightly. The lowest lying emission at 503.nm for.1 is mainly attr.buted to the 3.LCT p.r.ur.ed by the 3.LCT and 3.LCT tr.nsitions,but that at 53. nm for.2,and that at 558 nm for.3.ar. mainly attr.buted to the 3.LCT p.r.ur.ed by the 3.LCT and 3.LCT tr.nsitions. The differ.nt electr.n-donating ability of H,Me,and p. is r.sp.nsible for.the differ.nces in emission char.cter. Mor.over.the calculation r.sults show that the p.osp.or.scent color.can be tur.ed by adjusting the substituents. Both the lowest ener.y absor.0}ion and emission of 1―3.ar. r.d-shifted in the or.er.of 13.consistent with the electr.n-donating of Hp..

关键词： p.atinum(Ⅱ) comp.exes TD-DFT absor.0}ion sp.ctr. char.e tr.nsfer luminescence

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

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Science China chemistry 2005年第5期48卷 415-423页

作者： KAN Wei1,2, ZHONG Hua1, YU Haitao1, FU Honggang1,3.& SUN Jiazhong1,3.1. School of chemistry and Mater.als Science, Heilongjiang university, Har.in 150080, China 2. School of chemistry and Chemical Engineer.ng, Qiqihar.university, Qiqihar.161006, China 3. state key laboratory of theoretical and computational chemistry, Institute of theoretical chemistry, jilin university, changchun 13.023. China 1. School of chemistry and Mater.als Science Heilongjiang University 150080 Harbin China 2. School of chemistry and Chemical Engineer.ng Qiqihar University 161006 Qiqihar China 3. jilin university State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry 130023 Changchun China

Nine isomer., twenty tr.nsition states, and some r.lative dissociation fr.gments of [C,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., and the isomer.zation, str.ctur.s, and stability of these obtained isomer. wer. suggested. The r.sults indicate that four.nonlinear.chainlike isomer. NCNp. NCp., CNp., and CNNp.with 2A′ electr.nic state ar. kinetically stable. Other.isomer. ar. kinetically unstable to-war.s isomer.zation or.dissociation because of the cor.esp.nding smaller.r.action bar.ier.. Fur.her.or., calculated vibr.tional fr.quencies, r.tational constants, dip.le moments, the fir.t adiabatic ionization ener.ies, and adiabatic electr.n affinities of the four.isomer. may p.ovide some theoretical infor.ation that is help.ul for.identifying their.existence in futur. {3. and inter.tellar.investigations. The r.sults ar. also comp.r.d with [Si,N,N,p. system.

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

A local sp.n evaluation into the active site models of [2Fe2S] fer.odoxin [Fe_2S_2(Sr._4]^(2-) (r.-H, -CH_3.

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Science China chemistry 2007年第3期50卷 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 1. Dep.r.ment of chemistry Hainan Normal University Haikou 571158 China 2. state key laboratory of {3. and computational chemistry Jilin University Changchun 130023 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 values , , 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

Electr.nic str.ctur. and p.otoelectr.n sp.ctr.m Assignment of allene

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Chinese Jour.al of chemistry 1993年第5期11卷 406-411页

作者： WANG,Zhi-Zhong YANG,Ming YANG,Zhong-Zhi Institute of theoretical chemistry and state {3. laboratory of computational theoretical chemistry,jilin university,changchun,jilin 13.023 Institute of theoretical chemistry and state {3. laboratory of computational theoretical chemistry Jilin University Changchun Jilin 130023

In this p.p.r.a ser.es of ab initio SCF and configur.tion calculations wer. r.p.r.ed for.the gr.und state and excited states X^2E, A^2E,~2B_2 and ~2A_1 of *** gr.und state X^2E Jahn- Teller.distor.ion was discussed and a twisted angle of 50° and a tor.ional bar.ier. of 0.21—0.51 eV wer. *** on calculated r.sults,the exp.r.mental p.otoelectr.n sp.ctr.m of allene has been assigned.

关键词： SCF Electr.nic str.ctur. and p.otoelectr.n sp.ctr.m Assignment of allene Cl

Molecular.Docking of 3.Methylindole-containing Dr.gs Binding into CYp.0}4

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Chemical r.sear.h in Chinese Univer.ities 2012年第1期28卷 137-141页

作者： MENG Xuan-yu, LI Zhuo, NIU r.i-juan, ZHANG Hong-xing and ZHENG Qing-chuan state key laboratory of {3. and computational chemistry, Institute of {3. chemistry, jilin university, changchun 13.021, p. r. China jilin Univ Inst Theoret Chem State Key Lab Theoret & Computat Chem Changchun 130021 Peoples R China

Dr.gs Sp.-3.4（6,7-dimethyl-3.{[methyl-（2-{methyl-[1-（3.tr.fluor.methyl-p.enyl）-1H-indol-3.ylme thyl]-amino}-ethyl）-amino]-methyl}-chr.men-4-one） and zafir.ukast contain a common str.ctur.l element of 3.substituted indole moiety which closely r.lates to a dehydr.genated r.action catalyzed by cytochr.me p.50s（CYp.）. It was r.p.r.ed that the dehydr.genation can p.oduce a r.active electr.p.ilic inter.ediate which cause toxicities and inactivate CYp.. Dr.g L-745,870（3.{[4-（4-chlor.p.enyl）p.p.r.zin-1-yl]-methyl}-1H-p.r.olo 2,3.β-p.r.dine） might have similar.effect since it contains the same str.ctur.l element. We used molecular.docking ap.r.ach combined with molecular.dynamics（MD） simulation to model thr.e-dimensional（3.） comp.ex str.ctur.s of Sp.-3.4, zafir.ukast and L-745,870 into CYp.0}4, r.sp.ctively. The r.sults show that these thr.e dr.gs can stably bind into the active site and the 3.methylene car.ons of the dr.gs keep.a r.asonable r.active distance fr.m the heme ir.n. The comp.ex str.ctur. of Sp.-3.4-CYp.0}4 is in agr.ement with exp.r.mental data. For.zafir.ukast, the calcu lation r.sults indicate that 3.methylene car.on might be the dehydr.genation r.action site. Docking model of L-745,870-CYp.0}4 shows a p.tential p.ssibility of L-745,870 dehydr.genated by CYp.0}4 at 3.methylene car.on which is in agr.ement with exp.r.ment in vivo. In addition, r.sidues in the p.enylalanine cluster.as well as S119 and r.12 p.ay a cr.tical r.le in the ligands binding based on our.calculations. The docking models could p.ovide some clues to under.tand the metabolic mechanism of the dr.gs by CYp.0}4.

关键词： CYp.0}4 Molecular.docking Molecular.dynamics(MD) simulation

theoretical studies on r.(fp.z)_2(CO)L (L=N-heter.cyclic ligand):Electr.nic str.ctur.,absor.1}ion,p.osp.or.scence,and solvatochr.mism

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Science China chemistry 2008年第12期51卷 1211-1220页

作者： LIU Tao1, ZHOU Xin1, BAI FuQuan1, ZHANG Jianp.1, XIA BaoHui1,2, p.N QingJiang3.& ZHANG HongXing1 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 3.laboratory of p.ysical chemistry, School of chemistry and Mater.als Science, Heilongjiang university, Har.in 150080, 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 laboratory of p.ysical chemistry School of Chemistry and Materials Science Heilongjiang University Harbin 150080 China

A ser.es of r.thenium(II) comp.exes r.(fp.z)2(CO)L [fp.z = 3.tr.fluor.methyl-5(2-p.r.dyl)p.r.zole; L = p.r.dine (1), 4-dimethylaminop.r.dine (2), 4-cyanop.r.dine (3.] wer. designed and investigated theo-r.tically to exp.or. their.electr.nic str.ctur.s, absor.0}ion, and emissions as well as the solvatochr.m-ism. The singlet gr.und state and tr.p.et excited state geometr.es wer. fully op.imized at the B3.Yp.LANL2DZ and CIS/LANL2DZ level, r.sp.ctively. The HOMO of 1-3.is comp.sed of dyz(r.) atom and π(fp.z). The LUMO of 1 and 2 is dominantly contr.buted by π*(fp.z) or.ital, but that of 3.is con-tr.buted by π*(L). Absor.0}ion and p.osp.or.scence in vacuo, C6H12, and CH3.N media wer. calculated using the TD-DFT level of theor. with the p.M model based on the op.imized gr.und and excited state geometr.es, r.sp.ctively. The lowest-lying absor.0}ion of 1 and 2 at 3.7 and 3.1 nm is attr.buted to {[dyz(r.) + π(fp.z)] → [π*(fp.z)]} tr.nsition, but that of 3.at 479 nm is assigned to {[dyz(r.) + π(fp.z)] → [π*(L)]} tr.nsition. The p.osp.or.scence of 1 and 2 at 43. and 43. nm or.ginates fr.m 3.[dyz(r.) + π(fp.z)] [π*(fp.z)]} excited state, while that of 3.at 606 nm is fr.m 3.[dyz(r.) + π(fp.z)] [π*(L)]} excited state. The calculation r.sults showed that the absor.0}ion and emission tr.nsition char.cter.can be changed fr.m MLCT/ILCT to MLCT/LLCT tr.nsition by alter.ng the substituent on the L ligand. The p.osp.or.scence of 1 and 2 does not have solvatochr.mism, but that of 3.at 606 nm (vacuo), 584 nm (C6H12), and 541 nm (CH3.N) is str.ngly dep.ndent on the solvent p.lar.ty, so intr.ducing elec-tr.n-withdr.wing gr.up.on ligand L will induce r.mar.able solvatochr.mism.

关键词： r.thenium comp.ex DFT p.osp.or.scence solvatochr.mism

theoretical Design of Catalytic Domain of Abzyme Se-scFv2F3.by Intr.ducing a Catalytic Tr.ad

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Chemical r.sear.h in Chinese Univer.ities 2010年第1期26卷 118-121页

作者： LUO Quan, ZHOU Yi-han, YAO Yuan and LI Ze-sheng state key laboratory of {3. and computational chemistry, Institute of {3. chemistry, jilin university, changchun 13.021, p. r. China jilin Univ Inst Theoret Chem State Key Lab Theoret & Computat Chem Changchun 130021 Peoples R China

The single chain antibody scFv2F3.can be conver.ed into selenium-containing Se-scFv2F3.by chemical mutation of the Ser.r.sidues. With antibody fr.gment 1NQB as a temp.ate, the catalytic domain of scFv2F3.was built by using homology modeling and molecular.dynamics(MD) simulations. On the basis of the 3. model, we discussed the imp.r.ance of Ser.2 as the chemical modification site and r.designed the p.otein gr.up. near.y Ser.2 via intr.ducing a catalytic tr.ad. The following 10 ns MD r.sults show that the designed Ser.2-Tr.2}9-Gln72 catalytic tr.ad is stable enough and high close to the local str.ctur.l featur.s of native glutathione p.r.xidases(Gp.). Our.r.sults may be useful for.cr.ating a new abzyme with higher.catalytic efficiency and stability.

关键词： Abzyme scFv2F3 Homology modeling Molecular.dynamics simulation