AB INITIO STUDY OF LOW-LYING ELECTRONIC STATES OF THE AsH_2 RADICAL

The equilibrium geometries,excitation energies,force constants and vibrational frequencies for the low-ly-ing electronic states X ~2B_1,~2A_1,~2B_2 and ~2A_2 of the AsH_2 radical have been calculated at the MRSDCI level witha 3-21G~* basis set.Our calculated geometries,excitation enegies and vibional frequencies for theX ~2B_1 and ~2A_1 states are in good agreement with available experimental data.The electronic transition dipole mo-ments,oscillator strengths for the ~2A_1→X ~2B_1 and ~2A_2→X ~2B_1 transitions,radiative lifetimes for the ~2A_1 and~2A_2 states are calculated based on the MRSDC~1 wavefunctions,predicting results in reasonable agreement withavailable experiment.     

AN AB INITIO STU DY ON THE CORELATION BETWEEN THE ABSOLUTE CONFIGURATION AND THE CD SPECTRA OF ORGANIC PEROXIDES

Correlation between the absolute configuration and the CDspectra of organic peroxides was studied by ab initio method with a mo-d el moleeule CH_3-O-O-CH_3.For P form when 0°≤θ(twist angle of C-O-O-C)<90°, there is positive Cotton effect;when 90°<θ≤180°, there is nega-tive Cotton effect;the curve is bisignate at θ=90°.     

A HREELS STUDY OF THE INTERACTION OF CYCLOHEXANONE AND PHENOL WITH Pt（111）SURFACE

ＡＨＲＥＥＬＳＳＴＵＤＹＯＦＴＨＥＩＮＴＥＲＡＣＴＩＯＮＯＦＣＹＣＬＯＨＥＸＡＮＯＮＥＡＮＤＰＨＥＮＯＬＷＩＴＨＰｔ（１１１）ＳＵＲＦＡＣＥ￥ＳｈｕＸｉａｎＺＨＵＡＮＧ（ＤｅｐａｒｔｍｅｎｔｏｆＣｈｅｍｉｃａｌＰｈｙｓｉｃｓ，Ｕｎｉｖｅｒｓｉｔｙｏｆ...     

THE EXCITED STATES AND VIBRATIONAL FREQUENCIES OF Bli_2~e（e＝0，＋1，－1）CLUSTERS

ＴＨＥＥＸＣＩＴＥＤＳＴＡＴＥＳＡＮＤＶＩＢＲＡＴＩＯＮＡＬＦＲＥＱＵＥＮＣＩＥＳＯＦＢｌｉ：（ｅ＝０，＋１，－１）ＣＬＵＳＴＥＲＳＴＨＥＥＸＣＩＴＥＤＳＴＡＴＥＳＡＮＤＶＩＢＲＡＴＩＯＮＡＬＦＲＥＱＵＥＮＣＩＥＳＯＦＢｌｉ：（ｅ＝０，＋１，－１）Ｃ...     

STUDY ON ELECTRONIC STRUCTURE AND BONDING OF CLUSTER COMPOUND Sc_7Cl_(10)C_2

<正> The electronic structure and bonding of the cluster compound Sc7Cl10C2 have been studied by INDO method. In contract to the weak interaction between metal-metal in the compound Gd10Cl18C4, the bonding between metal atoms (Sc-Sc) in Sc7Cl10C2 is rather strong. The contribution of the orbitals 4s and 4p is larger than that of 3d to the Sc-Sc bond. In the cluster compound, besides Sc-Sc bonding, there are Sc -C and Sc -Cl bonds. The contribution of 3d is larger than that of 4s and 4p to the bond Sc-C. The contribution of 3d is slightly less than that of 4p and 4s to the bond Sc-Cl. Among the three kinds of bonds, the Sc-Cl bond is the weakest, the bond order of the Sc-Sc is close to that of the Sc-C.     

STUDY OF THE FLUORESCENCE SYSTEM OF RIBONUCLEIC ACID－Tb（Ⅲ） AND THE DETERMINATION OF RIBONUCLEIC ACID

ＳＴＵＤＹＯＦＴＨＥＦＬＵＯＲＥＳＣＥＮＣＥＳＹＳＴＥＭＯＦＲＩＢＯＮＵＣＬＥＩＣＡＣＩＤ－Ｔｂ（Ⅲ）ＡＮＤＴＨＥＤＥＴＥＲＭＩＮＡＴＩＯＮＯＦＲＩＢＯＮＵＣＬＥＩＣＡＣＩＤ￥ＪｉｎｇＨｅＹＡＮＧ；ＣｈａｎｇＬｕｎＴＯＮＧ；ＮｉａｎＱｉｎＪＩＥ；Ｈｏ...     

~1H AND ~（13）C NMR STUDY OF INCLUSION COMPLEXATION OF DSS WITH β－CYCLODEXTRIN

￣１ＨＡＮＤ￣（１３）ＣＮＭＲＳＴＵＤＹＯＦＩＮＣＬＵＳＩＯＮＣＯＭＰＬＥＸＡＴＩＯＮＯＦＤＳＳＷＩＴＨβ－ＣＹＣＬＯＤＥＸＴＲＩＮ￥ＱｉｎｇＸｉａｎｇＧＵＯ；ＴａｎＲＥＮ；ＺｉＺｈｏｎｇＬＩａｎｄＹｏｕＣｈｅｎｇＬＩＵ（ＮａｔｉｏｎａｌＬａｂｏｒａ...     

THE STUDY OF STRUCTURE AND DYNAMICS OF DINUCLEAR COMPLEXES ［Mo（VI）］_2－EDTA AND ［Mo（VI）］_2－EGTABY~1HNMR

ＴＨＥＳＴＵＤＹＯＦＳＴＲＵＣＴＵＲＥＡＮＤＤＹＮＡＭＩＣＳＯＦＤＩＮＵＣＬＥＡＲＣＯＭＰＬＥＸＥＳ［Ｍｏ（ＶＩ）］_２－ＥＤＴＡＡＮＤ［Ｍｏ（ＶＩ）］_２－ＥＧＴＡＢＹ~１ＨＮＭＲＲｕｉＦａｎｇＳＯＮＧ；ＦｅｉＬＩ；ＧｕａｎｇＭｉｎＬＩＵ；ＹｏｕＧａ?..     

A STUDY ON ELECTRONIC STRUCTURE OF BIS（2，4—DIMETHYLPENTADIENYL） TETRAMETHYLENEDIAMINE POTASSIUM COMPLEX ANION

<正> Electronic structure of the title compound is studied based on the CNDO/ 2 calculations. The bonding interactions in the complex are discussed on the basis of molecular orbital components, charge distribution and bond orders. The calculated results and the discussion are beneficial to the understanding of the structure and properties of this sandwich-like comppund.     

STRUCTURE OF 1-BROMOMETHYL-7, 7-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACRYLATE AND THE PROPERTIES OF ITS POLYMER

In this paper, the structure of 1-bromomethyl-7,7-dimethyl btcyclo[2.2.1]hept-2-yl acrylate has been studied by X-ray diffraction, and the relation between the molecular structure and the properties of polymerization and its polymer have been discussed.     

SYNTHESIS OF CHIRAL TETRAHEDRAL TRANSITION METAL CARBONYL CLUSTERS SFeCoM（CO）_8（RCOCp）（M＝Mo，W；R＝H，CH_3，C_2H_5O）AND THE CRYSTAL STRUCTURE OF SFeCoW（CO）_8（C_2H_5O_2CCp）

ＳＹＮＴＨＥＳＩＳＯＦＣＨＩＲＡＬＴＥＴＲＡＨＥＤＲＡＬＴＲＡＮＳＩＴＩＯＮＭＥＴＡＬＣＡＲＢＯＮＹＬＣＬＵＳＴＥＲＳＳＦｅＣｏＭ（ＣＯ_８（ＲＣＯＣｐ）（Ｍ＝Ｍｏ，Ｗ；Ｒ＝Ｈ，ＣＨ_３，Ｃ_２Ｈ_５Ｏ）ＡＮＤ　ＴＨＥ　ＣＲＹＳＴＡＬ　ＳＴＲＵＣＴＵＲＥ...     

A THEORETICAL STUDY ON THE STRUCTURES AND ENERGIES OF DIMER AND TRIMER OF DELTIC ACID （2，3—DIHYDROXYCYCLOPROPENE—1—ONE）

<正> The structures of deltic acid,its diner, and its trimer have been studied by semiempirical chemical method AMI.The stabilization energies of dinerization and trinerization are 32 and 65 kJ/mol- aspectively. The length of hydrogen-bond R(O...H-0) in diner is 3.04A,while the sane bond is slightly longer in trimer(R=3.06A).     

THE ISOLATION AND CHEMICAL STRUCTURE OF ISOANNONARETICINS，A PAIR OF 2－EPIMERS FROM ANNONA RETICULATA（ANNONACEAE）

ＴｈｉｓｉｎｖｅｓｈｇａｔｉｏｎｗａｓｓｕｐｐｏｒｔｅｄｂｙＴｈｅＮａｔｉｏｎａｌＮａｔｕｒａｌＳｃｉｅｎｃｅＦｏｕｎｄａｔｉｏｎｏｆＣｌｌｉｌｌａ．ｇｅｎｉｕｓｗｅｒｅｔ￣ＰａｒｅｎｔｉｎＵＶ，ｓｏｔｈｅ２，４－ｅｔｓａｎｄ２，４ｔｒａｎＳ－ｉｓｏｍｅｒｓｗｅｒｅｒｅｇａｒｄｅｄａｓａｓｉｎｇｌｅｃｏｎｓｔｉｔｕｅｎｔ（ａｍｉｘｔＵｒｅｏｆ２－ｅｐｉｍｅｒｓ）ｉｎａｎｅａｒｌｉｅｒｒｅｐｏｒｔ．ＷｅｓｕｃｃｅｓｓｆｕｌｌｙｓｅａｔｔｅｄｉｓｏａｕｎｏｎａｒｅｔｉｃｉｎｄｉａｃｅｔａｔｅｓｔＯｔＷｏｉＳＯｍｅｒｓ，２，４ｅｔｓ－ａｎｄ２，４￣－ｉｓｏａｎｎｏｎａｒｅｔｉｃｉｎｄｉａｃｅｔａｔｅｓｂｙｐｒｅｐａｒａｔｉｖｅＴＬＣｆｒｏｍＡ．ｒｅｔｉｃｕｂｏ．ＯｎｅＯｆｔｈｅＰａｉｒ，２，４－ｅｔｓ－ｉｓｏａｎｎｏｎａｒｅｔｉｃｉｎ，ｉｓａｎｅｗｎａｔｕｒａｌｐｒｏｄｕｃｔａｎｄａｎｏｔｈｅｒ，２，４－ｔｒａｎＳ－ｉｓｏａｎｎｏｎａｒｅｈｃｉｎｉｓａｋｎｏｗｎｂｕｌｌａｔａｃｉｎｏｎｅ．３ＣｏｍＰＯｕｎｄＩｗａｓｏｂｔａｉｎｅｄｃｒｙｓｔａｌｌｉｎｅ，ｍｐ．７２－７３＂Ｃ．ＴｈｅＦＡＢ－ＭＳｇａｖｅｔｈｅＰｅａ     

A COMPARATIVE STUDY ON THE PHOTOVOLTAIC PROPERTIES OF BUCKMINSTERFULLERENE （C60） AND ITS ANION SALT

ＡＣＯＭＰＡＲＡＴＩＶＥＳＴＵＤＹＯＮＴＨＥＰＨＯＴＯＶＯＬＴＡＩＣＰＲＯＰＥＲＴＩＥＳＯＦＢＵＣＫＭＩＮＳＴＥＲＦＵＬＬＥＲＥＮＥ（Ｃ６０）ＡＮＤＩＴＳＡＮＩＯＮＳＡＬＴ￥ＺｈａｎＪｕｎＹＵ；ＰｅｎｇＺＨＡＮＧ；ＬｉｎＳｏｎｇＬＩ；ＤｅＪｕｎＷＡＮ...     

STUDY OF THE CHEMILUMINESCENCE AND FLUORESCENCE REACTIONS CATALYZED BY MIMETIC PEROXIDASE MN（II）－TETA

ＳＴＵＤＹ　ＯＦ　ＴＨＥ　ＣＨＥＭＩＬＵＭＩＮＥＳＣＥＮＣＥ　ＡＮＤ　ＦＬＵＯＲＥＳＣＥＮＣＥ　ＲＥＡＣＴＩＯＮＳ　ＣＡＴＡＬＹＺＥＤ　ＢＹ　ＭＩＭＥＴＩＣ　ＰＥＲＯＸＩＤＡＳＥ　ＭＮ（ＩＩ）－ＴＥＴＡＨｕｉＺｈｉＦＡＮ；ＹｕｎＸｉａｎｇＣＩ（Ｄｅｐ...