Spectrochimica acta. Part A: Molecular spectroscopy最新文献

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Etude des premières bandes d'absorption S0→S1 et S0→S2 du 5-méthoxyindole 5-甲氧基吲哚第一个吸收带S0→S1和S0→S2的研究
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-09-01 DOI: 10.1016/0584-8539(94)80183-5
A Kadiri, B Kabouchi
{"title":"Etude des premières bandes d'absorption S0→S1 et S0→S2 du 5-méthoxyindole","authors":"A Kadiri,&nbsp;B Kabouchi","doi":"10.1016/0584-8539(94)80183-5","DOIUrl":"10.1016/0584-8539(94)80183-5","url":null,"abstract":"<div><p>The experimental and theoretical results obtained for 5-methoxyindole (5MOI) indicate a large energetic difference between the <em>S</em><sub>0</sub> → <em>S</em><sub>1</sub> and <em>S</em><sub>0</sub> → <em>S</em><sub>2</sub> transitions indicating a charge distribution very different from that of indole. A weak shoulder on the long wavelength side of the <em>S</em><sub>0</sub> → <em>S</em><sub>1</sub> band is attributed to a <em>n</em>π* transition associated with the methoxy substituent. This feature has previously been attributed to a hot band. The effect of solvent on the molecule and the results obtained by the quantitative quantum CNDO/2 and CNDO/M methods are discussed.</p></div>","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 10","pages":"Pages 1783-1788"},"PeriodicalIF":0.0,"publicationDate":"1994-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)80183-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72619521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Vibrational assignment and analysis for 2,3-dihydrofuran and 2,5-dihydrofuran 2,3-二氢呋喃和2,5-二氢呋喃的振动赋值与分析
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-09-01 DOI: 10.1016/0584-8539(94)80178-9
T.D. Klots, W.B. Collier
{"title":"Vibrational assignment and analysis for 2,3-dihydrofuran and 2,5-dihydrofuran","authors":"T.D. Klots,&nbsp;W.B. Collier","doi":"10.1016/0584-8539(94)80178-9","DOIUrl":"10.1016/0584-8539(94)80178-9","url":null,"abstract":"<div><p>The vibrational spectra of 2,3-dihydrofuran and 2,5-dihydrofuran have been recorded using IR and Raman spectroscopy for the gas, liquid and solid states. A vibrational assignment consisting of a nearly complete set of vapor phase wavenumbers is proposed for both molecules based on the observed spectra and normal coordinate analyses. The normal coordinate analyses have been made by scaling the AM1 force field for each molecule with scale factors transferred from an analysis of the cyclopentene fundamental vibrations. The predicted <em>a priori</em> vibrational frequencies justify one reassignment of the fundamentals for 2,5-dihydrofuran from that previously reported. The vibrational assignment for 2,3-dihydrofuran is reported for the first time. Thermodynamic functions are computed for each molecule using the experimentally determined vibrational frequencies.</p></div>","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 10","pages":"Pages 1725-1748"},"PeriodicalIF":0.0,"publicationDate":"1994-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)80178-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79456097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 23
Colloqium spectrocopicum internationale XXIX 国际光谱学研讨会 XXIX
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-09-01 DOI: 10.1016/0584-8539(94)80187-8
{"title":"Colloqium spectrocopicum internationale XXIX","authors":"","doi":"10.1016/0584-8539(94)80187-8","DOIUrl":"https://doi.org/10.1016/0584-8539(94)80187-8","url":null,"abstract":"","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 10","pages":"Page 1809"},"PeriodicalIF":0.0,"publicationDate":"1994-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)80187-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136715478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Spectral, lifetime and photochemical characteristics of 4-acetoxy-chalcone in viscous media 粘性介质中4-乙氧基查尔酮的光谱、寿命和光化学特性
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-07-01 DOI: 10.1016/0584-8539(94)80087-1
Samy A. El-Daly, El-Zeiny M. Ebied, Guy Duportail
{"title":"Spectral, lifetime and photochemical characteristics of 4-acetoxy-chalcone in viscous media","authors":"Samy A. El-Daly,&nbsp;El-Zeiny M. Ebied,&nbsp;Guy Duportail","doi":"10.1016/0584-8539(94)80087-1","DOIUrl":"10.1016/0584-8539(94)80087-1","url":null,"abstract":"<div><p>Both fluorescence and excitation spectra of 4-acetoxy-chalcone (4-AC) are bathochromically shifted as the medium polarity increases. The fluorescence quantum yields are sensitive to medium viscosity and increase sharply as the medium viscosity increases due to prohibition of radiationless deactivation pathways. The fluorescence lifetime of 4-AC in glycerol has been measured as τ = 1.9 ns. The photochemical quantum yields (thought to be a <em>trans</em>-<em>cis</em> photo-isomerization) are also sensitive to medium viscosity with minimum φ<em><sub>c</sub></em> values obtained in highly viscous solvents. The effect of medium viscosity on the quenching of 4-AC fluorescence using picric acid as a quencher has been studied. A static-type quenching mechanism is proposed to account for the quenching efficiency as the medium viscosity increases.</p></div>","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 7","pages":"Pages 1227-1233"},"PeriodicalIF":0.0,"publicationDate":"1994-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)80087-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73467530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Vibrational circular dichroism studies of molecular conformation and association of dipeptides 二肽分子构象和缔合的振动圆二色性研究
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-07-01 DOI: 10.1016/0584-8539(94)E0061-E
Mitsuhiro Miyazawa, Yoshimasa Kyogoku, Hiromu Sugeta
{"title":"Vibrational circular dichroism studies of molecular conformation and association of dipeptides","authors":"Mitsuhiro Miyazawa,&nbsp;Yoshimasa Kyogoku,&nbsp;Hiromu Sugeta","doi":"10.1016/0584-8539(94)E0061-E","DOIUrl":"10.1016/0584-8539(94)E0061-E","url":null,"abstract":"<div><p>Vibrational circular dichroism (VCD) and infrared (IR) absorption spectra in the NH stretching region have been measured for the dipeptides, R′COAANHR′'(R′ = Me and tertBu; AA = Ala, Leu, Val and Phe; R′' = Me, isoBu and neoPe). Analyses of the VCD and absorption spectra indicated that the VCD bands for the NH stretching are quite sensitive to the state of hydrogen bonding as well as the local conformation of oligopeptides. VCD spectra exhibit a negative VCD band at 3420-3405 cm<sup>−1</sup> due to the C<sub>5</sub> conformer with an intramolecularly hydrogen-bonded five-membered ring. The intermolecularly hydrogen-bonded NH stretching vibration exhibits a characteristic negative—positive couplet from the high wavenumber side due to the antiparallel C<sub>5</sub>C<sub>5</sub> dimer formation. Hydrogen-bonded oligomers beyond the dimer formed in highly concentrated solutions give rise to an additional negative VCD band on the lower wavenumber side of the hydrogen-bonded absorption band.</p></div>","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 8","pages":"Pages 1505-1511"},"PeriodicalIF":0.0,"publicationDate":"1994-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)E0061-E","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74655199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 13
Introduction to Spectrochimica Acta Part A biomolecular spectroscopy 光谱化学导论,生物分子光谱学
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-07-01 DOI: 10.1016/0584-8539(94)80084-7
A.J. Hoff, J.R. Norris
{"title":"Introduction to Spectrochimica Acta Part A biomolecular spectroscopy","authors":"A.J. Hoff,&nbsp;J.R. Norris","doi":"10.1016/0584-8539(94)80084-7","DOIUrl":"10.1016/0584-8539(94)80084-7","url":null,"abstract":"","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 7","pages":"Page 1215"},"PeriodicalIF":0.0,"publicationDate":"1994-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)80084-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72508422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electronic spectra of o-, m- and p-tolunitrile—substituent effect on internal rotation of the methyl group o-、m-和对甲基取代基对甲基内旋影响的电子谱
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-07-01 DOI: 10.1016/0584-8539(94)E0052-C
Masaaki Fujii , Masayo Yamauchi, Ken Takazawa , Mitsuo Ito
{"title":"Electronic spectra of o-, m- and p-tolunitrile—substituent effect on internal rotation of the methyl group","authors":"Masaaki Fujii ,&nbsp;Masayo Yamauchi,&nbsp;Ken Takazawa ,&nbsp;Mitsuo Ito","doi":"10.1016/0584-8539(94)E0052-C","DOIUrl":"10.1016/0584-8539(94)E0052-C","url":null,"abstract":"<div><p>The <em>S</em><sub>1</sub> ← <em>S</em><sub>0</sub> fluorescence excitation spectra and the <em>S</em><sub>1</sub>→<em>S</em><sub>0</sub> dispersed fluorescence spectra of <em>o</em>-, <em>m</em>-and <em>p</em>-tolunitrile were measured in supersonic jets. Low-frequency bands due to internal rotation of the methyl group were observed in <em>m</em>- and <em>p</em>-tolunitrile. Observed band positions and relative intensities of the internal rotational bands were reproduced by a calculation using a free rotor basis set. From the analysis, the potential curve of the internal rotation was determined in both <em>S</em><sub>1</sub> and <em>S</em><sub>0</sub>. It was found that the barrier height increases in going from <em>S</em><sub>0</sub> to <em>S</em><sub>1</sub> in <em>m</em>-tolunitrile, while it decreases in <em>p</em>-tolunitrile. In contrast, no low-frequency band was found in <em>o</em>-tolunitrile. It is concluded that the potential curve in <em>o</em>-tolunitrile does not change in going from <em>S</em><sub>0</sub> to <em>S</em><sub>1</sub>. The change of the barrier height by electronic excitation in tolunitriles differs greatly from that observed in other toluene derivatives. It is suggested that the electronic properties of a substituent are important for the methyl rotation in the excited state.</p></div>","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 8","pages":"Pages 1421-1433"},"PeriodicalIF":0.0,"publicationDate":"1994-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)E0052-C","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79952550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 34
UV spectroscopy: Techniques, instrumentation, data handling 紫外光谱学:技术、仪器、数据处理
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-07-01 DOI: 10.1016/0584-8539(94)80101-0
B. Slater
{"title":"UV spectroscopy: Techniques, instrumentation, data handling","authors":"B. Slater","doi":"10.1016/0584-8539(94)80101-0","DOIUrl":"10.1016/0584-8539(94)80101-0","url":null,"abstract":"","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 7","pages":"Page 1341"},"PeriodicalIF":0.0,"publicationDate":"1994-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)80101-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73263870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Infrared spectroscopic evidence of an iron(II)—carbonate complex on the surface of pyrite 黄铁矿表面碳酸盐铁络合物的红外光谱证据
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-07-01 DOI: 10.1016/0584-8539(94)80100-2
V.P. Evangelou, X. Huang
{"title":"Infrared spectroscopic evidence of an iron(II)—carbonate complex on the surface of pyrite","authors":"V.P. Evangelou,&nbsp;X. Huang","doi":"10.1016/0584-8539(94)80100-2","DOIUrl":"10.1016/0584-8539(94)80100-2","url":null,"abstract":"","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 7","pages":"Pages 1333-1340"},"PeriodicalIF":0.0,"publicationDate":"1994-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)80100-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87855580","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 28
Infrared diode laser spectroscopy of the Δυ = 2 band of NaBr using spectrum processing by Fourier transformation 利用傅里叶变换对NaBr Δυ = 2波段的红外二极管激光光谱进行处理
Spectrochimica acta. Part A: Molecular spectroscopy Pub Date : 1994-07-01 DOI: 10.1016/0584-8539(94)E0049-G
Hiromichi Uehara, Koui Horiai, Yasushe Ozaki, Toici Konno
{"title":"Infrared diode laser spectroscopy of the Δυ = 2 band of NaBr using spectrum processing by Fourier transformation","authors":"Hiromichi Uehara,&nbsp;Koui Horiai,&nbsp;Yasushe Ozaki,&nbsp;Toici Konno","doi":"10.1016/0584-8539(94)E0049-G","DOIUrl":"10.1016/0584-8539(94)E0049-G","url":null,"abstract":"<div><p>The IR diode laser spectrum of the Δυ = 2 band of NaBr monomer has been observed with a heat-pipe high-temperature cell of a White cell type. Fringes due to optical reflections inside the high-temperature White cell were inherent in highly-sensitive observation of the spectrum. However, they were eliminated, as were high-frequency noises, by Fourier manipulation of the observed diode laser spectrum. The υ = 2-0 up to 6–4 vibration—rotation bands of both Na<sup>79</sup>Br and Na<sup>81</sup>Br, 199 lines in total, were assigned in the range between 550 and 600 cm<sup>−1</sup>. These data, combined with 21 mm wave data from the literature, were analysed with a least squares fit to nine Dunham <em>Y</em> <em><sub>ij</sub></em> coefficients. <em>Y</em><sub>10</sub> and <em>Y</em><sub>20</sub> for Na<sup>79</sup>Br were determined to be 298.73648(66) and −1.21058(19) cm<sup>−1</sup>, respectively.</p></div>","PeriodicalId":82782,"journal":{"name":"Spectrochimica acta. Part A: Molecular spectroscopy","volume":"50 8","pages":"Pages 1389-1396"},"PeriodicalIF":0.0,"publicationDate":"1994-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0584-8539(94)E0049-G","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76808485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
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