{"title":"Etude des premières bandes d'absorption S0→S1 et S0→S2 du 5-méthoxyindole","authors":"A Kadiri, 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}
{"title":"Vibrational assignment and analysis for 2,3-dihydrofuran and 2,5-dihydrofuran","authors":"T.D. Klots, 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}
{"title":"Spectral, lifetime and photochemical characteristics of 4-acetoxy-chalcone in viscous media","authors":"Samy A. El-Daly, El-Zeiny M. Ebied, 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}
{"title":"Vibrational circular dichroism studies of molecular conformation and association of dipeptides","authors":"Mitsuhiro Miyazawa, Yoshimasa Kyogoku, 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′COAANHR′'(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 NH 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}
{"title":"Introduction to Spectrochimica Acta Part A biomolecular spectroscopy","authors":"A.J. Hoff, 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}
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 , Masayo Yamauchi, Ken Takazawa , 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}
{"title":"Infrared spectroscopic evidence of an iron(II)—carbonate complex on the surface of pyrite","authors":"V.P. Evangelou, 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}
{"title":"Infrared diode laser spectroscopy of the Δυ = 2 band of NaBr using spectrum processing by Fourier transformation","authors":"Hiromichi Uehara, Koui Horiai, Yasushe Ozaki, 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}