Structure of 1-naphthol-water clusters in the S1 state studied by UV-IR fluorescence dip spectroscopy and ab initio molecular orbital calculations

被引：4

作者：

Shimizu, Toshihiko ^{[1
]}

Yoshino, Ruriko ^{[1
]}

Ishiuchi, Shun-ichi ^{[1
]}

Hashimoto, Kenro ^{[2
]}

Miyazaki, Mitsuhiko ^{[1
]}

Fujii, Masaaki ^{[1
]}

机构：

[1] Tokyo Inst Technol, Chem Resources Lab, Midori Ku, Yokohama, Kanagawa 2268503, Japan

[2] Tokyo Metropolitan Univ, Grad Sch Sci & Engn, Dept Chem, Hachioji, Tokyo 1920397, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 557卷

基金：

日本学术振兴会;

关键词：

HYDROGEN-BONDED CLUSTERS; PROTON-TRANSFER; EXCITED-STATE; THRESHOLD SIZE; 1-NAPHTHOL-CENTER-DOT(NH3)(N) COMPLEXES; PHENOL/AMMONIA CLUSTERS; VIBRATIONS; DYNAMICS; SOLVENT; PHOTODISSOCIATION;

D O I：

10.1016/j.cplett.2012.11.030

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：

IR spectra of trans-1-naphthol-(H2O)(n) (n = 0-3) clusters in the S-1 state were measured by UV-IR fluorescence dip spectroscopy. The observed dip spectra were compared with theoretical ones of various stable conformations predicted by ab initio MO calculations. From the comparison, linear (n = 1) and cyclic hydrogen-bond structures (n = 2 and 3) were concluded. The relation between the structures and photochemical reactivity was discussed. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：19 / 25

页数：7

共 50 条

[1] Ionization-induced switch in aromatic molecule-nonpolar ligand recognition:: Acidity of 1-naphthol+ (1-Np+) rotamers probed by IR spectra of 1-Np+-Ln complexes (L = Ar/N2, n≤5) [J].

Andrei, HS ;

Solcà, N ;

Dopfer, O .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (14) :3801-3810

[2] The role of πσ* excited states in the photodissociation of heteroaromatic molecules [J].

Ashfold, MNR ;

Cronin, B ;

Devine, AL ;

Dixon, RN ;

Nix, MGD .

SCIENCE, 2006, 312 (5780) :1637-1640

[3] CHEMICAL-REACTIONS IN CLUSTERS [J].

BERNSTEIN, ER .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (25) :10105-10115

[4] The structure of microsolvated benzene derivatives and the role of aromatic substituents [J].

Brutschy, B .

CHEMICAL REVIEWS, 2000, 100 (11) :3891-3920

[5] PROTON-TRANSFER IN NEUTRAL GAS-PHASE CLUSTERS - ALPHA-NAPHTHOL.(NH3)N [J].

CHESHNOVSKY, O ;

LEUTWYLER, S .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (07) :4127-4138

[6] Photochemistry of phenol-(NH3)n clusters:: Solvent effect on a radical cleavage of an OH bond in an electronically excited state and intracluster reactions in the product NH4(NH3)n-1 (n≤5) [J].

Daigoku, K ;

Ishiuchi, S ;

Sakai, M ;

Fujii, M ;

Hashimoto, K .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (10) :5149-5158

[7] Is there an excited state proton transfer in phenol (or 1-naphthol)-ammonia clusters?: Hydrogen detachment and transfer to solvent:: a key for non-radiative processes in clusters [J].

David, O ;

Dedonder-Lardeux, C ;

Jouvet, C .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2002, 21 (03) :499-523

[8] Role of the intermolecular vibrations in the hydrogen transfer rate:: The 3-methylindole-NH3 complex [J].

David, Olivier ;

Dedonder-Lardeux, Claude ;

Jouvet, Christophe ;

Sobolewski, Andrzej L. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (30) :9383-9387

[9] Evaporation after ionization in molecular clusters:: application to 1-naphthol-(NH3)n [J].

Dedonder-Lardeux, C ;

Grosswasser, D ;

Jouvet, C ;

Martrenchard, S ;

Teahu, A .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (19) :4316-4324

[10]

Dedonder-Lardeux C., 2001, PHYSCHEMCOMM, V4, P1

← 1 2 3 4 5 →