摘要:

AbstractThe variation of appointed parameter values in the Pariser‐Parr‐Pople SCF MO treatment is studied rigorously using aniline and 7‐pyrone as model systems. Their effect on computation results is never ignorable. The most dominant factor is the core charge distribution, which is required to be accurate to 0.01 electron unit if truly reasenable result is to be expected. The propriety of appointing one‐electron resonance integrals as empirical parameters in studying electronic transition energies is verified. Relative polarization Q of parameters and relative polarizability κ of interested physical observables are defined and are utilized in the comparative study on the effects of the variation of parameters in the treatment. A conclusion obtained is that it is possible to change energy factors of the system while keeping its structural factors unchanged' through the simultaneous variation of the valence‐state ionization potential and the one‐center repulsion integral of any atom i

ISSN:0009-4536    

DOI:10.1002/jccs.197100020

出版商:WILEY‐VCH Verlag    

年代:1971

数据来源: WILEY

摘要:

AbstractMolecular orbital calculations using the Hückel method, the ω‐technique and the Pariser‐Parr‐Pople SCF method are compared with one another. The effect of including the overlap integral is compared to that excluding it. The calculated quantities agree well with the available experimental

ISSN:0009-4536    

DOI:10.1002/jccs.197100021

出版商:WILEY‐VCH Verlag    

年代:1971

数据来源: WILEY

摘要:

AbstractMössbauer effect experiments have been carried out on60Co and reactor irradiated CFe(CO)3SCH1]2, [(C4H9)2SnFe(CO)4]3, (C6H5)1PFe(CO)4, (CH2)4[Fe(CO)2C3H5]2, and (CH2)4.(CO)2[Fe(CO)2C5H5]2. It was found that the Fe—CO bond is rather radiation resistant than are expected due to the π bonding character. The σ bonds such as C—H are labile to radiation. The presence of acyl carbonyl group increase the radiation resistant property of the molecule. The increase in the isomer shift values of the complexes with cyclopentadienyl groups were interpreted as a result of dehydroge

ISSN:0009-4536    

DOI:10.1002/jccs.197100022

出版商:WILEY‐VCH Verlag    

年代:1971

数据来源: WILEY

摘要:

AbstractTricyclopentadienyl Cerium (IV) chloride and bisindenyl cerium (IV) dichloride have been treated with sodium salts of the appropriate carboxylic acids in benzene or tetrahydrofuran medium to give (C5H3)3Ce(R) and (C9H7)2Ce(R)2wherein R is HCOO, CH3COO, C2H5COO, C3H7COO and C6H5COO. The infrared spectra, thermal stabilities and other characteristics of the above compounds have been studied and reported.

ISSN:0009-4536    

DOI:10.1002/jccs.197100023

出版商:WILEY‐VCH Verlag    

年代:1971

数据来源: WILEY

ISSN:0009-4536    

DOI:10.1002/jccs.197100024

出版商:WILEY‐VCH Verlag    

年代:1971

数据来源: WILEY

摘要:

AbstractCobalt(II) chelate of p‐(2‐hydroxy‐1‐naphthylazo)benzenesulphonate (orange II) has been studied spectrophotometrically in aqueous solution at 25° and at an ionic strength of 0.10M. The formation of this chelate ispH dependent, the optimumpH range is between 9.5 to 10.8. Its mole ratio of ligand to cobalt(II) is 3 to 1 stoichiometry and the formation constant, logK, is determined as 19.17±0.13. By using the wave‐length of 357 mμ, determination of trace amount of cobalt(II) with the sensitivity of 0.077y/cm

ISSN:0009-4536    

DOI:10.1002/jccs.197100025

出版商:WILEY‐VCH Verlag    

年代:1971

数据来源: WILEY

摘要:

AbstractSpectrophotometric studies in the visible region have been made on chloroform solutions of CuL; [L: anions of hexafluoroacetylacetone (HFA), thenoyltrifluoroacetone (TTA), trifluoroacetylacetone (TFA) and acetylacetone (AA)J with imidazole. The acidity of CuL2increases in the order: Cu(TFA)2

ISSN:0009-4536    

DOI:10.1002/jccs.197100026

出版商:WILEY‐VCH Verlag    

年代:1971

数据来源: WILEY

摘要:

AbstractThe main bitter principle isolated from the chloroform extract of the seeds of Brucea sumatrana was shown to be C24H32O11, which, upon treatment of sodium methoxide, gave bruceolide and senecioic acid. Partial structural elucidation of bruceolide was described.

ISSN:0009-4536    

DOI:10.1002/jccs.197100027

出版商:WILEY‐VCH Verlag    

年代:1971

数据来源: WILEY