IR-UV investigation of the structure of the 1-phenylethanol chromophore and its hydrated complexes

被引：39

作者：

Le Barbu, K

Lahmani, F

Mons, M

Broquier, M

Zehnacker, A

机构：

[1] Univ Paris 11, Photophys Mol Lab, F-91405 Orsay, France

[2] CEA Saclay, Serv Photons Atomes & Mol, Lab Francis Perrin, F-91191 Gif Sur Yvette, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2001年 / 3卷 / 21期

关键词：

D O I：

10.1039/b105036m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure of the 1-phenylethanol molecule and its hydrated complexes has been investigated by means of laser-induced fluorescence and IR fluorescence-dip spectroscopy in the region of the OH vibration, coupled with DFT calculations. The isolated chromophore has a gauche conformation with the OH group slightly interacting with the aromatic cycle. In the singly hydrated complex, the water molecule acts as a proton acceptor from the OH group of the chromophore and is involved as a donor in the OH-pi interaction with the aromatic ring. The 1 : 2 water complex consists of a water dimer acting as an acceptor from the OH group of 1-phenylethanol and as a donor to its aromatic ring.

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页码：4684 / 4688

页数：5

相关论文

共 35 条

[1] SIMULATED ANNEALING TO LOCATE VARIOUS STATIONARY-POINTS IN SEMIEMPIRICAL METHODS [J].

BOCKISCH, F ;

LIOTARD, D ;

RAYEZ, JC ;

DUGUAY, B .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, 44 (04) :619-642

[2] INTERMOLECULAR INTERACTIONS - BASIS-SET AND INTRAMOLECULAR CORRELATION-EFFECTS ON SEMIEMPIRICAL METHODS - APPLICATION TO (C2H2)2, (C2H2)3 AND (C2H4)2 [J].

BRENNER, V ;

MILLIE, P .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1994, 30 (04) :327-340

[3] Hydrogen-bonded bridges in complexes of o-cyanophenol:: Laser-induced fluorescence and IR/UV double-resonance studies [J].

Broquier, M ;

Lahmani, F ;

Zehnacker-Rentien, A ;

Brenner, V ;

Millié, P ;

Peremans, A .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (28) :6841-6850

[4] Conformational preferences of neurotransmitters: Norephedrine and the adrenaline analogue, 2-methylamino-1-phenylethanol [J].

Butz, P ;

Kroemer, RT ;

Macleod, NA ;

Robertson, EG ;

Simons, JP .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (06) :1050-1056

[5] Ionization-induced conformational changes:: REMPI and ZEKE spectroscopy of salicyl and benzyl alcohol [J].

Dessent, CEH ;

Geppert, WD ;

Ullrich, S ;

Müller-Dethlefs, K .

CHEMICAL PHYSICS LETTERS, 2000, 319 (3-4) :375-384

[6] Hydrogen-bonding and van der Waals complexes studied by ZEKE and REMPI spectroscopy [J].

Dessent, CEH ;

Müller-Dethlefs, K .

CHEMICAL REVIEWS, 2000, 100 (11) :3999-4021

[7] Vibrational spectroscopy of small-sized hydrogen-bonded clusters and their ions [J].

Ebata, T ;

Fujii, A ;

Mikami, N .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1998, 17 (03) :331-361

[8] MOLECULAR CONFORMERS IN GAS-PHASE ETHANOL - A TEMPERATURE STUDY OF VIBRATIONAL OVERTONES [J].

FANG, HL ;

SWOFFORD, RL .

CHEMICAL PHYSICS LETTERS, 1984, 105 (01) :5-11

[9] Theoretical characterization of the structures and vibrational spectra of Benzene-(H2O)(n) (n=1-3) clusters [J].

Fredericks, SY ;

Jordan, KD ;

Zwier, TS .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (19) :7810-7821

[10]

Frisch M.J., 2016, Gaussian 16 Revision C. 01. 2016, V16, P01

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