Zobrazeno 1 - 10
of 112
pro vyhledávání: '"Shigehiro Konaka"'
Publikováno v:
Journal of Molecular Structure. 1014:26-31
The molecular structure of 1,1-dicyclopropylethene, c-(C3H5)2C CH2, has been determined by gas electron diffraction (GED) and ab initio calculations. The potential energy surface as a function of the two torsional angles was calculated to examine the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d32cac6c88bbdc30e1b3f97f98a44028
https://doi.org/10.1016/j.molstruc.2012.01.050
https://doi.org/10.1016/j.molstruc.2012.01.050
Publikováno v:
Journal of Molecular Structure. 841(1-3):13-21
The molecular structure of cotinine ((S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone), the major metabolite of nicotine, has been determined at about 182 °C by gas electron diffraction combined with MP2 and DFT calculations. The diffraction data are co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a96d37a95e78b356158656ed5e02f85
http://hdl.handle.net/2115/28247
http://hdl.handle.net/2115/28247
Publikováno v:
Journal of Molecular Structure. 734:15-22
The molecular structure of arecoline (methyl 1,2,5,6-tetrahydro-1-methylnicotinate, has been determined by gas electron diffraction. Diffraction patterns were taken at about 370 K. Structural constraints for the data analysis were obtained from MP2/6
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a509dfbb7d116a25da4b5955cec17683
https://doi.org/10.1016/j.molstruc.2004.07.002
https://doi.org/10.1016/j.molstruc.2004.07.002
Publikováno v:
Journal of Molecular Structure. 658:241-251
The molecular structure and conformation of carvone, a compound with a minty odor, were investigated by means of gas electron diffraction supported by theoretical calculations. Electron diffraction patterns were recorded by heating the nozzle up to 1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b4c57931e9ad6b287b8313b8002db2a
https://doi.org/10.1016/s0022-2860(03)00503-9
https://doi.org/10.1016/s0022-2860(03)00503-9
Publikováno v:
Journal of Molecular Structure. 657:381-384
The molecular structure of triiodomethane (iodoform, CHI 3 ) has been determined by gas electron diffraction. The structural parameters ( r g /A and ∠ α /°) with the estimated limits of error (3 σ ) are: r (C–H)=1.111 (assumed), r (C–I)=2.14
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::35f7a6090b5f799a95085dc2e223d4d7
https://doi.org/10.1016/s0022-2860(03)00431-9
https://doi.org/10.1016/s0022-2860(03)00431-9
Publikováno v:
The Journal of Physical Chemistry A. 107:2757-2762
The molecular structures of menthol and isomenthol were determined by means of gas electron diffraction. The nozzle temperatures were 90 °C and 137 °C, for menthol and isomenthol, respectively. The results of RHF and DFT calculations were used as s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77a207f640fd7564ea18363217da6180
https://doi.org/10.1021/jp022163a
https://doi.org/10.1021/jp022163a
Publikováno v:
Journal of Molecular Structure. 644:197-205
The molecular structure of nicotinamide has been determined at 467 K by gas electron diffraction combined with MP2/6-31G** calculations. In the analysis of diffraction data, the potential function for torsion of the pyridine ring was assumed to be V(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1cfd9763f1496681f949e7e224c270c5
https://doi.org/10.1016/s0022-2860(02)00482-9
https://doi.org/10.1016/s0022-2860(02)00482-9
Publikováno v:
The Journal of Physical Chemistry A. 106:8734-8740
The molecular structure of nicotine was determined by means of gas electron diffraction. The nozzle temperature was about 116 °C. The results of RHF, MP2, and DFT calculations were used as supporting information. The electron diffraction data were w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab23fc81ccba5993060e2956ceaea528
https://doi.org/10.1021/jp020328+
https://doi.org/10.1021/jp020328+
Autor:
Nobuhiko Kuze, Shigehiro Konaka, Toru Egawa, Kei Kobayashi, Takeshi Sakaizumi, Osamu Ohashi, Takahiro Hamada, Yuki Masuda, Takemasa Tsuji
Publikováno v:
Journal of Molecular Structure. 612:171-180
The molecular structure of 1,3-dichloropropanone (ClCH 2 ) 2 CO, was determined by gas-phase electron diffraction (GED), augmented by ab initio MO calculations. The nozzle temperature in the GED experiment was about 365 K. Vibrational amplitudes a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1e384686fdf68386de38d0323c3ab66
https://doi.org/10.1016/s0022-2860(02)00088-1
https://doi.org/10.1016/s0022-2860(02)00088-1
Publikováno v:
The Journal of Physical Chemistry A. 105:9347-9353
The molecular structure of trans-azobenzene (Ph−NN−Ph) has been determined by gas electron diffraction. Diffraction patterns were taken at 407 K and data analysis was made using the structural constraints obtained from MP2/6-31+G* calculations. V
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe3f2ac8e1e276f5d5ed7998f634ad6a
https://doi.org/10.1021/jp004418v
https://doi.org/10.1021/jp004418v