摘要:

AbstractThe difficulties of the SCF and MCSCF calculations on excited states have been reviewed. Three constraint variational methods are then developed which can perform the SCF and MCSCF calculations on excited states in the scheme of the generalized Brillouin theorem method. The proper constraints and the ways to incorporate the constraints into the variational calculations on excited states have been studied and the comparison with other approaches have been accessed.

ISSN:0009-4536    

DOI:10.1002/jccs.197900025

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY

摘要:

AbstractThe effect of sample deposition rate on the spectral pattern of matrix‐isolated ethanol at 10°K in the hydroxyl stretching region was examined. It is shown that the spectral pattern changes greatly with sample deposition rate and the formation of various multimeric species of ethanol molecules can be conveniently controlled by varying the deposition rate at an appropriateM/Aratio instead of varying theM/Arat

ISSN:0009-4536    

DOI:10.1002/jccs.197900026

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY

摘要:

AbstractThe interactions of the ligandN,N‐bis‐(β‐carbamoylethyl)‐ethylenediamine (BCEN) with copper (II) in aqueous solution have been investigated by potentiometric and spectrophotometric techniques. The two protonation constants of the ligand at 25° in 0.2MNaNO3are 105‐51and 105‐44The quantitative equilibrium studies of the stepwise reactions which precede the formation of CuBCEN2+and the Cu‐O to Cu‐N bond rearrangements at the two amide sites are described in detail. Electronic spectra of the copper (II) chelates formed are measu

ISSN:0009-4536    

DOI:10.1002/jccs.197900027

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY

摘要:

AbstractIn this paper, the all bond model ZDO‐MO method(1‐2)was extend to include the π‐system of twenty six polycyclic aromatics. The calculated ionization potential in most cases were found to be in good or satisfactory agreement with experimental values.Population analysis was performed on several typical aromatic systems. Among the long range π‐bond orders, the 1,4 type repulsive bond order1)is the most important one. The reactive positions and the relative reactivity of Diets‐Alder reaction are predicted by the most negative repulsive bond order of the π‐system. The 1,2 and 1,4 π‐centers compete with each other in the ozonization reaction; the largest of them usually relates to the two most reactive positions of such reaction. The above mentioned facts support the idea of para‐conjugation suggested previou

ISSN:0009-4536    

DOI:10.1002/jccs.197900028

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY

摘要:

AbstractThe neutral part of the acetone extract from the bark ofPinus taiwanensisHayata has been Investigated and found to consist of alkanes (C14‐C33), longifolene, aliphatic esters (C42, C44, C49), aliphatic alcohols (C24, C26), 3β‐21α‐dimethoxyserrat‐14‐enc, 3β‐methoxyserrat‐14‐en‐21‐one, β‐sitosterol, 3β‐methoxyserrat‐14‐en‐21ã

ISSN:0009-4536    

DOI:10.1002/jccs.197900029

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY

摘要:

AbstractFrom the neutral fraction of the acetone extractive of the wood ofCuninghamia konishiiHayata, α‐terpineol, cedrol, α‐cedrene, β‐cedrene, caryophyllene, α‐terpinyl acetate, cedryl acetate, α‐terpineol oxide, caryophyllene oxide, docosanol, tetracosanol, hexacosanol, β‐sitosterol and stigmasterol were isolated. Straight chain saturated hydrocarbon (C20H42‐C30H62)

ISSN:0009-4536    

DOI:10.1002/jccs.197900030

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY

摘要:

AbstractNMR spectra of twelve newly synthesised mercaptoacid amides are being reported and discussed.The syntheses and structure of more than thirty mercaptoacid amides have been reported(1‐3)from our laboratories. The study has revealed thatN‐phenyl‐2‐mercaptoacetamide and related compounds have intramolecular hydrogen bonded struct

ISSN:0009-4536    

DOI:10.1002/jccs.197900031

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY

摘要:

AbstractThe reaction between palladium (II) and 2, 4‐dinitrosoresorcinol 6‐sulphonate was studied. Two species with themoleratio 1:1 and 1:2 were traced. Their stability constants were computed. Elemental analyses, spectral and the magnetic susceptibility measurements of the prepared 1:1 and 1:2 complexes suggested that these complexes are diamagnetic in square planer geometry, with nitrosophenol struct

ISSN:0009-4536    

DOI:10.1002/jccs.197900032

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY

摘要:

AbstractAn analytical investigation on the quantitative reduction of palladium (II) to the metal with hydroxylamine hydrochloride in alkaline medium has been carried out. Accurate and reproducible results for the gravimetric determination of 3 to 30mgof palladium have been recorded. Effects of various foreign metal ions on the determination have been studied.

ISSN:0009-4536    

DOI:10.1002/jccs.197900033

出版商:WILEY‐VCH Verlag    

年代:1979

数据来源: WILEY