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21 世纪理论化学的挑战和机遇 徐光宪 PowerPoint PPT Presentation


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21 世纪理论化学的挑战和机遇 徐光宪. 化学与理论化学在 20 世纪都取得了辉煌的成就,但未获得社会应有的认可。北大化学系学生会对本科生的调研显示,有 75 %的同学认为化学是成熟的老科学,发展前途不大,理论化学尤其不受重视。.

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21 世纪理论化学的挑战和机遇 徐光宪

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21

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  • 2075


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  • 21Theoretical chemists in the 21st century should be more aggressive.


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2Sun-rise sciencesNature2001


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3

421

5


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  • 20123456


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  • 602520Harbor Process 20


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  • Central scienceBridesmaid scienceNatureSunset science


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  • 19971223191423


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  • 20

    1

    2DNA

    360


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  • 2121


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  • 199819981290


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3 21


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  • 19522019561256


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  • 300


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  • 21Aggressive


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  • 1

  • 2

  • 3

  • 421

  • 521


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  • /

  • 6Theoretical Study of Clusters, Fullerenes and Nanotubes

  • 7Theoretical Study of Surface and Catalysis

  • 8Theoretical Study of Molecular Materials

  • 9Theretical Study of Non-covalent Interactions in Supermolecular Assembly: Hydrophobic(HB)-Hydrophilic(HP) ,HB-HB,HP-HP Interactions, Steric Hindrance, Van der Waals Force,

    Various Kinds of Hydrogen Bonds, Agostic Bonds, et al


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  • 10 Theoretical Study of Molecular Self-Assemblies

  • 11 Theoretical Study of Molecular Devices

  • 12 Theoretical Study of Complex Systems. Chaos. Nonlinear Problems

  • 13 Theoretical Study of the Condensed Phase

  • 14 Bio-Informatics

  • 15 Chemo-Informatics


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  • Institute for Molecular Science Annual Review, 2001

  • (1) Dept of Theoretical Studies

  • (2) Dept of Molecular Structure

  • (3) Dept of Electronic Structure

  • (4) Dept of Molecular Assemblies

  • (5) Dept of Applied Molecular Science

  • (6) Dept of Vacuum UV Photoscience

  • (7) Coordination Chemistry Laboratory

  • (8) Laser Research Center for Molecular Science


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  • (9)Research Center for Molecular Materials

  • (10) Equipment Development Center

  • (11) UV Synchrotron Obital Radiation Facility

  • (12) Computer Center

  • (13) Center of Integrative Bioscience

  • (14) Chemical Reaction Dynamics

  • (15) Molecular Photophysics and Chemistry

  • (16) Novel Material Science

    DeptPublications Dept of Theo Study 23


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1.


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  • (1)Recent Adv in Computational Chem. Vol 1 Recent Advances in Density Functional Methods Part III, Ed by V.Barone et al, World Scientific, 2002.

  • (2)Vol 2 Recent Adv in Quantum Monte Carlo Methods Part II Ed by W.A.Lester,Jr. et al., World Sci., 2002.

  • (3)World Sci Series in 20th Century Chemistry Vol 10 Linus PaulingSelected Sci Papers, two vol, World Sci. 2001

  • (4)Rev of Modern Quantum ChemA Celebration of the Contributions of R.G.Parr, two vol, World Sci, 2002


2 from first principle

2.From first principle

1.

2.

3. Eyring

4. Collision theory,

5 .From first principle


21

21

  • (1)

  • 2 1997

  • (3) Fentochemistry and Fentobiology by A.Douhal,et al, World Sci, 2002

  • 4Photo-dynamics and reaction dynamics, Modern Physics,2,Part D,75(2000).

  • 5R.J.Gordon and Y.Fujimura,Eds.Quantum Control of Molecular Reaction Dynamics, World Scientic,(2001).


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3

  • W.Kohn21


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  • 1

  • 2-


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3

  • 1.H.Sato,Theory for Solvent Effects:A Combination of Electronic Structure Theory and Liquid Theory-Quantum Mechanics,Stat.Mech, Kagaku to Kogyo 54-2,119-123(2001).

  • 2.Water Clusters, Adv.Chem.Phys.110,431 (1999).

  • 3.Liquid water studied by quantum and statistical mechanics, BUTSURI (J.Phys.Soc.Japan),54, 696,(1999)

  • 4.Two-dimensional Spectroscopy of Liquids, J.Electrochemical Soc.Japan,68,125-129(2000).


21

(4) Monolayers

The Physical Prop of Org Monolayers, by M.Iwanmoto and Wu Chen-Xu, World Sci, 2001


21

4

21


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1

Tingjun Hou and Xiaojie Xu, A new molecular simulation software package for structure-based drug design, J.Mol.Graphics and Modelling,19, 1-13 (2001).


21

2Schreiber


21

3CO2H2O[CH2O]n

4

5


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621

7

8

9[biomolecules][molecular life](Make life)


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10DNA

  • 1.C.A.Floudas and P.M.ardalos Eds, Encyclopedia of Optimization,Kluwer Academic,2001,Vol.III Monte Carlo simulated annealing in protein folding.

  • 2.A.Mitsutake,et al,Generalized-ensemble algorithms for molecular simulations of biopolymers, Biopolymers(Pept.Sci) 60,96-123,(2001).


21

5

  • 10[fuzzy boundary]


21

1150960.30C,51000106303300


21

(1),

Collective phenomena)

(2)T.L.HillThermodynamics of Small Systems, Dover,New York,1994


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2. 6000


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3. [Nanoscale magnetism]

(3) G.Timp,Ed.,Nanotechnology,AIP Press, Springer-Verlag, New York, 1999.tunneling, quantum coherence, thermo-induced spin crossover transitions


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(4)E.Coronado,et.al,Molecular Magnetism:From Molecular Assemblies to Devices,NATO AISI Series E.Vol 321,Kluwer(Dordrecht,1996)

(5)D.Givord and M.F.Rossingol,Coercivi ty, p.210,in Rare Earth Permanent Magnets,J.M.Coey, editor, Oxford Univ Press(Oxford,1997).

(6)G.A.Prinz,Magnetoelectronics,Science,282,1660(1998).


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4.

(7)L.L.Sohn,et.al,editors:Mesoscopic Electron Transport, Dordrecht, 1996.

(8)S.Frank,et.al,Carbon Nanotube Quantum ResistorsScience,280,1744 (1998).


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5. p=mvde Broglie l=h/p(Quantum Dot)

(9)Special Issue on Quantum Dot Structures,Janpanese J.of Applied Physics, Vol.38,No1B,1999.

(10)G.Timp,editor,Nanotechnology,AIP Press,Springer-Verlag,New York,1999.]


21

(11)Y.Wang,et.al,Tunnelling through quantum dot systems: a study of the magneto-conductance fluctuations, J.Phys.Condens.Matter,6,L143,1994.

21


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(12) .Nano-Science Res.Directory,2000BNLReview200

(13) H.Kuzmany eeet al,Eds.,Elecctronic Properties of Novel MaterialsMolecular NanostructuresAm.Inst of Phy.Conf. Proc.(2000).

(14) , 1999 ,


6 theoretical study of clusters fullerenes and nanotubes

6Theoretical Study of Clusters, Fullerenes and Nanotubes

1. 1998

2. 1997

3. Lu Jia-Xi: Some New Aspects of Transition-Metal Cluster Chemistry, Science Press, Beijing/New York, 2000

4. The Physic and Chem of Clusters, World Sci, 2001


7 theoretical study of surface and catalysis

7Theoretical Study of Surface and Catalysis


8 theoretical study of molecular materials

8Theoretical Study of Molecular Materials

1

2 In this century,molecular science has to play a central role for the establishment of the harmony between human society and natural environment by the concept of molecular materialsKoji Kaya, Director Gen, Ann Rev IMS, 2001

3 A. P. Alivvisators et al. From Molecules to Materials: Current Trends and Future Directions , Adv. Mater. 1998, 10. No. 6. 1*


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9Theretical Study of Non-covalent Interactions in Supermolecular Assembly: Hydrophobic(HB)-Hydrophilic(HP) ,HB-HB,HP-HP Interactions, Steric Hindrance, Van der Waals Force, Various Kinds of Hydrogen Bonds, Agostic Bonds, et al

10. Theoretical Study of Molecular Self-Assemblies

11. Theoretical Study of Molecular Devices


12 theoretical study of complex systems chaos nonlinear problems

12.Theoretical Study of Complex Systems. Chaos. Nonlinear Problems

(1)G.M.Whitesides,et.al, Complexity in Chemistry, Science, Vol.284,89-92,1999.

(2) H.V.Westerhoff,et.al,Thermodynamics of Complexity, Thermochimica Acta, 111 (1998)

(3) I.S.Choi et.al,Shape-selective Recognition and Self-Assembly of mm-scale Components, JACS 1754(1999).


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(4) K. Mainzer, Thinking in Complexity (Springer-Verlag, New York, ed. 3, 1997)

(5) F. A. Carroll Perspectives on Structure and Mechanism in Organic Chemistry (Brooks/Cole, Pacific Grove, CA, 1998)

(6) A. Arkin et al. Science 277, 1275(1997); I. Schreiber et al. J. Phys. Chem. 100, 8556 (1996)

(7) A. Goldbeter et al. Biochemical Oscillations and Cellular Rhythms: The molecular Bases of Periodic and Chaotic BehaviorCambridge Univ.Press,Cambridge,1996.


13 theoretical study of the condensed phase

13. Theoretical Study of the Condensed Phase

(1) Perspectives on the Macromolecular

Condensed State, by Renyuan Qian() World Sci2002

(2) Equations of State Theories and Their Applicationt to Polymers, Blends and Solutions, by B. Brudolf, et al., World Sci2002


14 bio informatics

14. Bio-Informatics

(1)Y.Okamoto,How far can computational chemistry approach the full understanding biological phenomena in Challenges in Theoretical Chemistry and Computational Chemistry, in the 21st Chemistry Vol 9, Chem Soc of Japan,(2001).

(2) Y.Okamoto,Post-genome analyses by computer simulations in Genome,Life and Computer, Computer Today, 101 (2001).

(3) O.M.Becker,et al.,Eds., Computationary Biochemistry and Biophysics,Marcel Dekker Inc.,New York,(2001).


15 chemo informatics

15. Chemo-Informatics

  • .17

  • 19601869


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  • 20 3010020

  • 199912312340


16 classification of molecules according to their structural types the n b scheme

16. Classification of Molecules According to Their Structural Types: The N,B,, Scheme


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Periodical Table of Molecules and Molecular Fragments

* Is it necessary? *Is it possible?

1. Our considerations

(1) AtomsFragments Structures Molecules,

(2) How to characterize a structure?

N= No of fragments B=No. of interfragment bonds

NB= 4,3 4,4 4,5 4,6

R. Hoffmann first proposedmolecular fragment in

his principle of isolobal analogy


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From topology, only 6 ways to connect 4 positions

(1) NB = 4,3,3 (2) NB = 4,3,3 (3) NB = 4,4,4

(4) NB = 4,4,4 (5) NB = 4,5,5 (6) NB = 4,6,6


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Add bonds, with F1, F2, F3, F4, we have 28 more structures

(7) NB = 4,4,3 (8) NB = 4,4,3 (9) NB = 4,5,3 (10) NB = 4,5,3

(11) NB = 4,5,3 (12) NB = 4,5,3 (13) NB = 4,6,3 (14) NB = 4,6,3


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(15) NB = 4, 7, 3 (16) NB = 4, 4, 3 (17) NB = 4, 5, 4 (18) NB = 4, 6, 4

(19) NB = 4, 6, 4 (20) NB = 4, 7, 4 (21) NB = 4, 8, 4 (22) NB = 4, 8, 4


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(24) NB = 4,5,4 (25) NB = 4,5,4 (26) NB = 4,5,4 (27)NB = 4,6,4

(38)NB = 4,6,4 (29) NB = 4,6,5 (30) NB = 4,6,5 (31) NB = 4,7,5

(32) NB = 4,7,5 (33) NB = 4,7,6 (34) NB = 4,8,6


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Table 1 Periodical Table of Molecules

N B= 2N, 2N-1, 2N-2 N-1

1 1 0

2 2 4 3 2 1

3 3 6 5 4 3 2

4 4 8 7 6 5 4 3

5 5 10 9 8 7 6 5 4

6 6 12 11 10 9 8 7 6 5

7 7 14 13 12 11 10 9 8 7 6

Each block in the above table contains a vast no. of molecules as shown below


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2Definition of Fragments

  • We define a fragment as composed of a central atom with some ligands L linked to it by covalent bonds.

    • Fragments=Ak+Ligands L1

  • Fi = Mj = AkLl, j= k+l; (1)

  • I = 2s-j, s = No. of Val. Orb. (2)

  • for diamagnetic molecules without three-center-two electron bonds


  • 21

    Table 2. Closed-shell, zero-valent fragments F0


    Table 2 examples of fragments m i

    Table 2. Examples of Fragments Mi


    Table 5 periodic table of fragments m i

    Table 5 Periodic table of fragments Mi


    21

    5. From molecular formula to structure

    Ex(2)

    I


    21

    From topology, only 6 ways to connect 4 positions

    (1) NB = 4,3,3 (2) NB = 4,3,3 (3) NB = 4,4,4

    (4) NB = 4,4,4 (5) NB = 4,5,5 (6) NB = 4,6,6


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    II

    Ex. 4a NB = 4,8,4 Cu4(CH2SiMe3)4,

    J. A. J. Jarvis, ets. J. Chem. Soc. Chem. Comm. 475(1993)

    M12 M12

    s=8 (d5sp2)

    B=1/2(4+4)=8

    NB=4,8,4

    =8-4=4

    3c-2e bond

    d(Cu=Cu)=242pm


    21

    Ex. 4b NB = 4,4,4

    Ex. 4c F2=M16

    Pt4(CH3COO)8=A104L38=M164=F24

    d5sp3, s=9, i=2s-j=18-16=2

    Others 4 CH3COO

    groups plane


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