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Titolo:
STRUCTURE OF 1-NAPHTHOL-WATER CLUSTERS STUDIED BY IR DIP SPECTROSCOPYAND AB-INITIO MOLECULAR-ORBITAL CALCULATIONS
Autore:
YOSHINO R; HASHIMOTO K; OMI T; ISHIUCHI S; FUJII M;
Indirizzi:
INST MOL SCI OKAZAKI AICHI 4448585 JAPAN INST MOL SCI OKAZAKI AICHI 4448585 JAPAN WASEDA UNIV,PRESTO,JST,GRAD SCH SCI & ENGN,DEPT CHEM,SHINJUKU KU TOKYO 1698555 JAPAN TOKYO METROPOLITAN UNIV,CTR COMP TOKYO 1920397 JAPAN
Titolo Testata:
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
fascicolo: 31, volume: 102, anno: 1998,
pagine: 6227 - 6233
SICI:
1089-5639(1998)102:31<6227:SO1CSB>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Soggetto:
GAUSSIAN-TYPE BASIS; PROTON-TRANSFER; VIBRATIONAL-SPECTRA; DEPLETION SPECTROSCOPY; INFRARED-SPECTROSCOPY; ORGANIC-MOLECULES; DOUBLE-RESONANCE; WATER CLUSTERS; EXCITED-STATE; PIPERIDINE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
38
Recensione:
Indirizzi per estratti:
Citazione:
R. Yoshino et al., "STRUCTURE OF 1-NAPHTHOL-WATER CLUSTERS STUDIED BY IR DIP SPECTROSCOPYAND AB-INITIO MOLECULAR-ORBITAL CALCULATIONS", The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(31), 1998, pp. 6227-6233

Abstract

The IR spectrum of cis-1-naphthol, trans-1-naphthol, and 1-naphthol .(H2O)(n) (n = 1-3) clusters has been measured by the LR dip spectroscopy in a supersonic jet. The spectra show clear vibrational structures of the monomers and the clusters in the energy region from 3000 to 3800 cm(-1). Observed vibrational transitions are assigned to the OH stretching vibrations of l-naphthol and waters in the clusters. The size dependence of the IR bands and the cluster geometries are analyzed by using the ab initio MO method at the MP2/6-31G level. From the comparison between the observed and calculated IR spectra, we have concluded that the l-naphthol acts as the proton donor and a cyclic hydrogen-bondnetwork is formed in the n = 2 and 3 clusters.

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Documento generato il 20/09/20 alle ore 03:21:31