Gaussian03、ChemOffice2004新功能演示

Beijing Hong-cam Computer Technologies Center 1997 3 Gaussian Inc Cambridgesoft Inc Fu jitsu Inc Hypercube Inc Molpro Birmingham University 30 200 www.hongcam.com.cn

Gaussian03 ChemOffice200 4 Jaguar4.4 HyperChem7. 1 Cache work system Pro 6.0 Molpro 2002.6 Gaussian03 MOLPRO2002 DFT Wien2K ADF

Gaussian03 HyperChem7.5 MOLPRO2002 Jaguar Spartan Q-Chem GA MESS PQS Turbomol Orient Embed01 CAMO ADF Wien2K Crystals D Gauss VASP(VAMP) deMon MacroModel : HyperChem ModelChemlab Scivision Spartan : Cache MOPAC AMPAC PCMODEL Alchemy ZINDO MicroAVS Amber BioMedCache GROMOS Materials Explorer Cache MFLineDataBase VisualCloning Chem3D GaussView3.0 AIM2000 NBO5.0 WebMO DLVisualize LenCrystal Orbdraw Molsuite ChemDinder MFLineDataBase

TAPP NIST/EPA/NIH Mass Spectral Database . COSMOtherm HASL NLREG Cenehubter EQs4win PRO-II icroModel IBM Gaussian03 forIBM RS600044P270-1 RS600044P270-2 RS/6000Model 270 P 620

P 630-1 P 630-2 P 650 Cluser icluster 1800(4 ) 1800(8 ) 1800(12 ) 1800(16 )

Chemoffice 2004 ChemDraw Ultra 8.0 Chem3D Ultra 8.0 ChemFinder Ultra 8.0 ChemDraw Ultra 8.0 O

2-propanone 2 moles OH O OH 4-hydroxy-methyl-2-pentanone 1 mole Fe ChemDraw Ultra 8.0 Floating Periodic Table Floating Character Map Mass Fragmentation Tool Structure Perspective Tool

Enhanced Graphics TLC Plate Tool Struct=Name Enhanced ChemNMR Enhanced Floating Periodic Table Floating Character Map Mass Fragmentation Tool C2H2 26.0157 C4H4 52.0313 Structure Perspective Tool Enhanced Graphics

TLC Plate Tool Solvent Front Spot Enlarged spot Widened spot Elongated spot Origin Lanes Struct=Name Enhanced Ph N OH

OH H N N N O N H O Struct=Name Enhanced Ph N

OH OH H N N N O N H O 1-(4-(2,3-dihydro-2-hydroxy-1H-inden-1-ylcarbamoyl)2-hydroxy-5-phenylpentyl)-N-tert-butyl-4((pyridin-3-yl)methyl)piperazine-2-carboxamide Name=Structure

3-methylbenzoic acid Name=Structure 3-methylbenzoic acid O HO ChemNMR Enhanced 2.35 6.67 2.35

6 5 4 PPM 3 6.67 2.35 6.67 2

1 0 ChemNMR H-1 Estimation Protocol of the H-1 NMR Prediction: Node Shift Base + Inc. Comment (ppm rel. to TMS) CH 6.67

CH 6.67 CH 6.67 CH3 2.35 CH3 2.35 CH3 2.35

7.26 -0.20 -0.19 -0.20 7.26 -0.20 -0.20 -0.19 7.26 -0.19 -0.20 -0.20 0.86 1.49 0.86 1.49 0.86 1.49

1-benzene 1 -C 1 -C 1 -C 1-benzene 1 -C 1 -C 1 -C 1-benzene 1 -C 1 -C 1 -C methyl 1 alpha -1:C*C*C*C*C*C*1 methyl 1 alpha -1:C*C*C*C*C*C*1 methyl 1 alpha -1:C*C*C*C*C*C*1

ChemNMR C-13 Estimation 24.9 127.9 138.2 127.9 138.2 138.2 24.9 140 120 100 80

PPM 60 127.9 40 20 24.9 0 Protocol of the C-13 NMR Prediction: Node Shift

Base + Inc. CH 127.9 C 138.2 CH 127.9 C 138.2 CH

127.9 C 138.2 CH3 24.9 CH3 24.9 CH3 24.9

128.5 0.7 -3.0 0.7 1.0 128.5 9.2 -0.1 -0.1 0.7 128.5 0.7 0.7 -3.0 1.0 128.5 -0.1 9.2 -0.1

0.7 128.5 -3.0 0.7 0.7 1.0 128.5 -0.1 -0.1 9.2 0.7 -2.3 24.3 0.6 2.3 -2.3 24.3 0.6 2.3

-2.3 24.3 0.6 2.3 Comment (ppm rel. to TMS) 1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C

1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections aliphatic 1 alpha -1:C*C*C*C*C*C*1

2 delta -C general corrections aliphatic 1 alpha -1:C*C*C*C*C*C*1 2 delta -C general corrections aliphatic 1 alpha -1:C*C*C*C*C*C*1 2 delta -C general corrections New Templates O H N

Chem3D Ultra 8.0 Molecule

Cl H H C H O H C H H C Cl

H H Enhanced Graphics Spin about X(Y,Z) axis Enhanced Graphics Molecular Orbitals HOMO LUMO Benzene Benzene

Enhanced Graphics Solvent Accessible Surface Enhanced Graphics Depth Fading Enhanced Graphics Perspective Gaussian Interface Gaussian Interface Theory Job Type Computer Properties Minimize Energy Spectral Analysis

Hartree-Fock Excited State B3LYP Molecular Mechanics B3PW91 Semi-Empirical B3P86 ZINDO B1B96 G1

B1LYP G2 MP2 G961LYP MP4 BHandH MPW1PW91 BhandHLYP QCISD

CBS-4 CASSCF CBS-Q Gaussian Interface Properties SCF Energy RMS Force Dipole Charges Electron Density Molecular Surfaces Spin Density Hyperfine Coupling Constants Polarizabilities Ionization Potential

Solvent Model Gas Phase Dipole & Sphere PCM Model I-PCM Model SCI-PCM Model Gaussian Chem3D GaussView Chem3d

*.c3d mmCIF *.cif Bitmap Chem3d 3.2 *.c3d MSI ChemNote *.msm Enhanced MetaFile *.emf Alchemy

*.alc MOPAC Input *.mop GIF Compressed Cart Coords 1 * cc1 Protein DB *.pdb Cart Coords 2

* cc2 ROSDAL *.rdl ChemDraw * cdx SMDFile *.smd Conn Table *.ct SYBYL

*.sm1 PNG *.png Gamess Input *.inp SYBYL2 *.sm2 PostScript *.eps

Gaussian Input *.gjc Tinker MM2 Input *.xyz Int Coords *.int Tinker MM3 MacroModel *.mcm Tinker MM3 MDL MolFile *.mol

Picture *.gif JPEG Compressed Picture *.jpg QuickDraw3D *.xyz (Proterins) Inputs *.xyz *.bmp Metafile *.3dm TIFF

*.tif Windows AVI Movie *.avi ChemFinder Ultra 8.0 ChemDraw/Excel STRUCTURE Mol _I D For m ul a Mol W ei ght Mol nam e

LogP MR 1 C6H6 78. 11184 Benzene 1. 866 26. 058 2

C6H5Br 157. 0079 Brom obenzene 2. 754 33. 6808 3 C4H4O 68. 07396 Furan

0. 5938 18. 6344 4 C4H4S 84. 13956 Thi ophene 1. 9598 25. 0777 5 C4H5N

67. 0892 Pyrr ol e 0. 443 20. 8798 6 C5H10 70. 1329 Cycl opent ane 2. 28

23. 005 St ruct ure1 Br St ruct ure2 O St ruct ure3 S St ruct ure4 H N St ruct ure5 St ruct ure6

ChemFinder STRUCTURE Mol _I D Formul a Mol Wei ght Mol name 37 C7H12 96. 17018 Norbornane 57 C6H10O

98. 143 Cycl ohexanone 76 C6H5F 96. 1023032 Fl uorobenzene 101 C6H8O 96. 12712

2, 5- Di met hyl f uran 168 C7H12 96. 17018 Cycl ohept ene 198 C4H5NO2 99. 088 Succi ni mide St ruct ure1

O St ruct ure2 F St ruct ure3 O St ruct ure4 St ruct ure5 O NH O St ruct ure6

ChemFinder STRUCTURE O Mol _I D Formul a Mol Wei ght Mol name 81 C7H5BrO2 201. 0174

3- Bromobenzoi c aci d 82 C7H5Cl O2 156. 5664 3- Chl orobenzoi c aci d 92 C8H3Cl O3 182. 56062 3- Chl oropht hal i c anhydri de Br

OH Struct ure1 O Cl X OH Struct ure2 Cl O O

O Struct ure3 I I O HO I 146 I OH H2N

O Struct ure4 C15H11I 4NO4 776. 87002 (L) Thyroxi ne ChemFinder STRUCTURE O + Formul a Br N+ ATMOSPHERE

TEMP TI ME Mg O- Reactant [ H +] C9H9NO2 + C3H5BrMg - > C12H15NO2 [ + BrMg] N2 - 78. 0- - 40. 0 DEG C 1. 66 HR

O N+ O- Struct ure1 H2N Mg Mg + Cl S X [ CS +]

N H C3H7Cl Mg + C7H9N - > C11H15NS [ + HCl Mg] 0. 0- 20. 0 DEG C 21. 0 HR - 22. 0 DEG C 0. 5 HR Struct ure2 Br O Mg

+ O Cl O O Struct ure3 C8H7Cl O2 + C6H5BrMg - > C14H12O2 [ + BrCl Mg] N2 ChemFinder STRUCTURE

Formul a O TEMP TI ME OH HO H H Cl O [Cl +] HO

C22H31Cl O4 - > C22H30Cl 2O3 [ + HO] 25. 0 DEG C 16. 0 HR O H Product H Cl Cl O St ructure1

O O H RngRxn Rng O O O C26H22O4 - > C26H20O4 [ + H2] 24. 0 HR

O O O O St ructure2 O O O O O C25H20O4 - > C25H20O4

O O O St ructure3 25. 0 DEG C ChemFinder STRUCTURE Formul a O O

ATMOSPHERE TI ME AR 12. 5 HR O + I O O [ H +] C6H4O2 + C3H5I O2 - > C9H10O4 [ + I ]

HO O O St ruct ure1 Li O O + S Reaction Type

N N O [ H +] C3H8Li NO2S + C13H17NO - > C16H26N2O3S [ + Li ] 1. 0 HR HO N H O O

Rxn [NOT O,H] O S O Rxn [NOT O,H] [NOT O,H] St ruct ure2 O [NOT O,H]

N OH O O O [ H2 +] C5H8O3 - > C5H10O3 51. 0 HR C21H34O2 - > C21H36O2 6. 4 HR

O St ruct ure3 O H H H HO H [ H2 +] OH H H

H HO H St ruct ure4 O + Br Br O O

STRUCTURE MOL_I D St ruct ure1 1 St ruct ure2 2 St ruct ure3 3 St ruct ure4 4 St ruct ure6 6 St ruct ure7 7 St ruct ure8 8 St ruct ure9 9 St ruct ure10

10 St ruct ure11 11 St ruct ure12 12 St ruct ure13 13 St ruct ure14 14 St ruct ure15 15 St ruct ure16 16 St ruct ure17 17 St ruct ure18 18 St ruct ure19 19

St ruct ure20 20 St ruct ure21 21 St ruct ure23 23 St ruct ure24 24 St ruct ure25 25 St ruct ure26 26 Formul a C6H6 C6H5Br C4H4O C4H4S C5H10

C3H6 C4H8 C5H8 C4H5N C3H4N2 C2H3N3 C5H6O C6H12 C5H5N C4H4N2 C4H4N2 C4H4N2 C4H10N2 C3H3N3 C9H8 C8H6O C8H6S C10H8 C9H7N

Mol Wei ght 78. 11184 157. 0079 68. 07396 84. 13956 70. 1329 42. 07974 56. 10632 68. 11702 67. 0892 68. 07726 69. 06532 82. 10054 84. 15948 79. 0999 80. 08796 80. 08796 80. 08796

86. 1356 81. 07602 116. 15982 118. 13264 134. 19824 128. 17052 129. 15858 Mol name Benzene Bromobenzene Furan Thi ophene Cycl opent ane Cycl opropane Cycl obut ane Spi ropent ane I sopyrrol e Pyrazol e

1, 2, 3- Tri azol e 1, 2- Pyran Cycl ohexane Pyri di ne Pyri dazi ne Pyri midi ne Pyrazi ne Pi perazi ne s- Tri azi ne I ndene Benzof uran Thi anapt hene Napht hal ene Qui nol i ne Boi l i ng poi nt 375. 4 435. 6 351. 2

387. 1 335. 7 278. 1 307. 5 319. 5 358. 3 461. 4 470. 9 375. 8 362. 9 386. 5 397. 5 397. 5 397. 5 436. 9 408. 2 455. 5 486. 1 513. 8

504. 8 513. 4 Freezi ng Temperat ure 170. 8 243. 1 177. 6 234. 5 160. 8 145. 3 153. 0 213. 2 222. 5 316. 3 376. 6 185. 3 168. 5 231. 1 291. 3

291. 3 291. 3 356. 0 351. 6 252. 6 267. 9 324. 8 261. 1 321. 4 Gaussian03 R.

Gaussian NH3 NH3 Gaussian Gaussian

NMR , Gaussian03 -Enhanced ONIOM Meth od QM() QM/MM I II III QM

MM MM() QM/MM QM MM ONIOM ONIOM:our own n-layer integrated molecular orbital and molecular mechanics Level of Theory High 2 4 EONIOM2=E3-E1+E2 Low

1 Model 3 Real Journal of Molecular Structure(TheoChem) 461-462(1999) 1-21

Application of ONIOM to cluster modeling of the metal su rface Hai-Rong Tang, Kang-Nian Fan Investigation of the S0->S1 excitation in bacteriorhodopsin with the ON IOM(MO:MM) hybrid method, T. Vreven and K. Morokuma, Theor. Chem. Acc. (2003). Gaussian 03 -PBC (Periodic Boundary Conditions) polymers H N

H N H N surfaces n crystals NaCl PCM

(Polarizable Continuum Model) IR Roman NMR Molecular Properties - g - - Raman (ECD) (GIAO)

ONIOM GaussView 3.0 ONIOM MM QM PBC Visualizing Gaussian Results NMR

IRC BOMD ADMP Displaying Surfaces Surface1 Surface2 The NMR shielding densities for the methine proton (surface 1) and the phenyl proton (surface 2) in in- 3(4,10) 7 metacyclophane Viewing Spectra 855.9 cm-1 1857 cm-1

IR Vibration for Ammonia Viewing Spectra VCD spectra for two conformations of spiropentyl acetate , a chiral derivative of spiropentane Visualizing and Manipulating Molecular Orbitals Animating Optimizations and Reaction Paths Steps from a geometry optimization of benzene This sequence displays a series structures from an Intrinsic Reaction Path (IRC) calculation of the 1,2 hydrogen shift reaction in which formaldehyde transforms into trans hydroxycarbene

Fujistu Cache 6.01 Computer-aided Chemistry Modeling Software on Windows QSAR , , Gaussian CAChe Gaussian

2 3 MDL SD , . , , . Needleman-Wunsch

4 AM1 Windows Fujistu BioMedCache 6.0 Protein-to-Drug Discover Modeling Software on Windows Needleman-Wunsch

, .

, , . PDB HET

4 MM2 MM3 10 UV DNA 270nm DNA 270nm Cache ZINDO 270nm HOMO) LUMO)

LUMO DNA 270nm DNA DNA Cache

Materials Explorer 2.0 Multi-purpose Molecular Dynamics Package for Windows Materials Explorer Crystal Builder

Solution Modeler Layer Cell Modeler Cache WinMopac Materials Explorer UNIX Potential Editor

Adsorption of methane on zeolite Phase) Layer-Cell Modeler easily creates simulation of water-benzene interface

Parrinello-Rahman-Nose NEV NTV, NPH and NTP SHAKE MATRIX (Physical VapoPhysical Vapo r Deposition PVD)

MgO Substrate Sputtered by Ar Plasma Materials Explorer X-ray Vorono

Monitoring Module 2D 3D Atomic Configuration Module MSD Module MSD MS D 2D PCF Module 2D ASCII Aqueous LiBr subject to external electric field Pressure-induced phase transition in AlPO4

MD Parrinello-Rahman Nose Shake Materials Explorer SPP UNIX ACD Lab s

clarity, efficiency, accuracy, and seamless communication Products Spectral Laboratory Chemical Name Laboratory Physico-Chemical Laboratory Chromatography Laboratory Drawing and Databasing Enterprise-Wide Solutions Spectral Laboratory Work with Experimental Spectra Process and create databases of NMR, mass, IR, UV-vis and Raman experimental spectra. Predict NMR Spectra Predict 1H, 13C, 15N, 19F, 31P and 2D NMR spectra and purchase o r create your own databases.

Predict Mass Spectral Fragmentation Predict likely fragments and rearrangements as well as fragmentation branches and pathways. Solve Complex Spectroscopy Tasks Group process, analyze, and quantitate auto-sampled data. Verify a proposed structure. Determine the structure from the experimental spectra. ACD/SpecManager 1D NMR 2D NMR MS UV-vis, IR & Raman Chrom Data Other Analytical Data Predicting NMR Spectra

ACD/HNMR Accurately perform a 1H NMR prediction. ACD/CNMR Accurately perform a 13C NMR prediction. ACD/FNMR Predict the 19F NMR chemical shifts and coupling constants with the click of a mouse. ACD/NNMR Predict the 15N chemical shifts and coupling constants with the click of a mouse. ACD/PNMR Predict the 31P NMR chemical shifts and coupling constants with the click of a mouse. ACD/2D NMR Predictor The powerful 1H and 13C prediction algorithms are combined to give you full 2D NMR Prediction capability.

ACD/MS Fragmenter Smart Graph Fragmentation Tree MS Fragmenter Window for the Electron Ionization (EI) Fragmentation of Benzoyl Chloride Physico-Chemical Laboratory pKa Look up or predict the acid-base dissociation constant. LogP Look up or predict the octanol-water partition coefficient for neutral compounds. LogD Predict the octanol-water distribution coefficient for ionizable compounds for pH 0 - 14. Solubility Determine the aqueous solubility for pH 0 -14.

Boiling Point & Vapor Pressure Predict the boiling point, vapor pressure, and flash point. Hammett Electronic Constants Determine the Hammett-type constant for organic substituents. Chromatography Laboratory Work with Experimental Chromatograms Simulate High Performance Liquid Chromatography Simulate Gas Chromatography ACD/Method Development Suite ACD/ChromGenius ACD/Waters Advanced Structures Package Drawing and Databasing ACD/ChemSketch ACD/Dictionary ACD/ChemFolder

ACD/ChemBasic End

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