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61.
Yorihiko Sasaki Shigehiro Konaka Takao Iijima Masao Kimura 《International journal of quantum chemistry》1982,21(2):475-485
The total (elastic and inelastic) intensity of electrons scattered by CO2 was measured in the s range of 1 to 12 Å?1 and compared with the theoretical intensity calculated from the Hartree-Fock molecular wave function and those calculated for the independent-atom-model (IAM ) molecule. In the range of s ? 4 Å?1 the electron correlation effect on the total scattered intensity was found to be represented by that for the IAM molecule. 相似文献
62.
A new synthesis of (±), (+)- and (-)-lineatin (3,3,7-trimethyl-2, 9-dioxatricyclo [3.3.1.04,7] nonane, ) was achieved. The stereochemistry of (+)-lineatin was established as 1, 4, 5, 7 by an X-ray crystallographic analysis of an intermediate . 相似文献
63.
Nobuyuki Akai Satoshi Kudoh Masao Takayanagi Munetaka Nakata 《Journal of photochemistry and photobiology. A, Chemistry》2002,150(1-3):93-100
Rotational isomerization of 2-chlorobenzaldehyde in low-temperature rare-gas matrices has been investigated by vibrational and electronic spectroscopies with aids of the density functional theory (DFT) and configuration interaction single (CIS) calculations. Infrared spectrum of the less stable O-cis isomer, produced from the more stable O-trans isomer upon UV irradiation, is measured with an FT-IR spectrophotometer. The enthalpy difference between the O-cis and O-trans isomers is estimated to be 9.7±0.2 kJ mol−1 from the temperature dependence of the infrared band intensities. Analyses of the infrared and electronic absorption spectral changes after UV irradiation and the phosphorescence spectra measured at various excitation wavelengths suggest that the rotational isomerization occurs via the intersystem crossing from S1 to T1. 相似文献
64.
Yamamura K Houda Y Hashimoto M Kimura T Kamezawa M Otani T 《Organic & biomolecular chemistry》2004,2(9):1413-1418
Intramolecular reaction of 2-tropylio-3-(5-substituted 2-furyl)benzothiophenes (3), prepared from the corresponding 2-cycloheptatrienyl-3-(5-substituted 2-furyl)benzothiophenes (2), afforded the beta-(azuleno[1,2-b]benzothienyl)-alpha,beta-unsaturated ketones (4), which are otherwise difficult to obtain, in moderate yields. The reaction involves a ring-opening process of the furan ring by intramolecular attack of the tropylium ion onto the 2-position of the furan ring. Similarly, beta-(azuleno[2,1-b]benzothienyl)-alpha,beta-unsaturated ketones (8) were obtained from the corresponding 3-tropylio-2-(5-substituted 2-furyl)benzothiophenes (7) albeit in lower yields. The molecular and crystal structures of the methyl ketone derivative, 8a, are discussed on the basis of X-ray structure analysis. 相似文献
65.
Four new iridoid glycosides, named L-phenylalaninosecologanin (1), 7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid (2), 6'-O-(7alpha-hydroxyswerosyloxy)loganin (3) and (Z)-aldosecologanin (5), were isolated, together with a known one, newly named (E)-aldosecologanin (4), from the stems and leaves of Lonicera japonica. Their structures were established on the basis of chemical and spectral data. 相似文献
66.
H. Yamaguchi K. Ninomiya M. Fukuda S. Itô N. Kato Y. Fukazawa 《Chemical physics letters》1980,72(2):297-300
The electronic absorption spectra of syn-[2,2] (2,6) azulenophane (1) and anti-[2,2] (2,6)azulenophane (2) were investigated via magnetic circular dichroism spectra. The anomalous fluorescence spectra were also observed. From the assignment of the absorption spectra, it was concluded that molecules 1 and 2 emitted the fluorescence from the third excited singlet state. 相似文献
67.
The aerial parts of Erigeron annuus (L.) PERS., E. philadelphicus L. and E. sumatrensis RETZ. (Compositae) have been investigated chemically. A new sesquiterpenoid, 6beta,14-epoxyeudesm-4(15)-en-1beta-ol (1), and a new diterpenoid, philadelphinone (6), have been isolated from E. philadelphicus. Four new sesquiterpenoids, (7R*)-opposit-4(15)-ene-1beta,7-diol (2), 11-methoxyopposit-4(15)-en-1beta-ol (3), 15-methoxyisodauc-3-ene-1beta,5alpha-diol (4) and 10alpha-hydroxycadin-4-en-15-al (5), have been isolated from E. annuus. Compounds 2 and 4 were also isolated from E. sumatrensis. The structures of the new compounds were elucidated on the basis of their spectral data. 相似文献
68.
Hiroshi Kojima Kosaku Sakeda Teijiro Ichimura Masao Takayanagi 《Journal of Molecular Structure》2003,655(1):185-190
Laser-induced fluorescence (LIF) excitation spectra of m-methylanisole in a supersonic jet were measured. Two series of progressions were observed in the spectrum, originating at 36048 and 36115 cm−1, which were successfully assigned to the transitions to the methyl internal rotational vibronic levels of the two isomers, i.e. cis and trans isomers, with the aid of hole-burning spectrum measurements and quantum-chemical calculations. The progression for the trans isomer was observed up to the 6a1 band, while only the 3a1 band in addition to the 0a1 and 1e bands was observed for the cis isomer. This finding can be explained by the conformational change upon the electronic excitation; the 60° rotation of the methyl torsional angle takes place for the trans isomer but not for the cis isomer. 相似文献
69.
Yasuhiko Kawamura Kohji Akitomo Masaaki Oe Tokunaru Horie Masao Tsukayama 《Tetrahedron letters》1997,38(52):3610-8992
Upon irradiation (>340 nm) of a benzene solution of diazofluorene with di-p-tolyl- or di-p-anisyl disulfide, the corresponding 9,9′-bis(arylmercapto)bifluorenyl was afforded in moderate to good yield accompanied by formation of 9,9′-bis(arylmercapto)fluorene. The major reaction pathway is considered to be a disulfur ylide formation followed by two times of successive Stevens rearrangement or by concerted electron redistribution via [2,3]sigmatropic rearrangement. 相似文献
70.
Masao Masamura 《Structural chemistry》2000,11(1):41-45
The purpose of this article is to show that CHELP, CHELPG, and Merz and Kollman undergo error for the charge on atoms of HCOO– (H2O)
n
for n = 1 6. We also demonstrate that the CHELP, CHELPG, and Merz and Kollman show error for the tendency toward change in the charges on carbons for CH3NH+
3 (CH3)2NH+
2 (CH3)3NH+ (CH3)4N+. 相似文献