Theoretical study of the excited-state proton-transfer threshold in 1-naphthol-ammonia complexes

被引：14

作者：

Siebrand, W ^{[1
]}

Zgierski, MZ ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00111-1

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：

To help resolve the controversy about the number of ammonia molecules needed to achieve excited-state proton transfer in l-naphthol-ammonia complexes in the vapour phase, we report the results of ab initio calculations on the structure and energy of complexes with three and four ammonias. Our results indicate that at least four ammonias are needed to produce a stable excited ammonium naphtholate conformer. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：153 / 160

页数：8

共 14 条

[1] REAL-TIME PROBING OF REACTIONS IN CLUSTERS [J].

BREEN, JJ ;

PENG, LW ;

WILLBERG, DM ;

HEIKAL, A ;

CONG, P ;

ZEWAIL, AH .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :805-807

[2] EXCITED-STATE PROTON-TRANSFER IN NEUTRAL MICROSOLVENT CLUSTERS - ALPHA-NAPHTHOL.(NH3)N [J].

CHESHNOVSKY, O ;

LEUTWYLER, S .

CHEMICAL PHYSICS LETTERS, 1985, 121 (1-2) :1-8

[3] 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

[4]

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

[5] EXCITED-STATE PROTON-TRANSFER IN 1-NAPHTHOL AMMONIA CLUSTERS [J].

HINEMAN, MF ;

BRUCKER, GA ;

KELLEY, DF ;

BERNSTEIN, ER .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (05) :3341-3347

[6] Acid-base chemistry in the gas phase: The trans-1-naphthol center dot NH3 complex in its S-0 and S-1 electronic states [J].

Humphrey, SJ ;

Pratt, DW .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (21) :8332-8340

[7] Comment on "Excited-state proton transfer in 1-naphthol(NH3)n complexes:: the threshold size is n=4" [J].

Kelley, DF ;

Bernstein, ER .

CHEMICAL PHYSICS LETTERS, 1999, 305 (3-4) :230-232

[8] SOLVATION ULTRAFAST DYNAMICS OF REACTIONS .8. ACID-BASE REACTIONS IN FINITE-SIZED CLUSTERS OF NAPHTHOL IN AMMONIA, WATER, AND PIPERIDINE [J].

KIM, SK ;

BREEN, JJ ;

WILLBERG, DM ;

PENG, LW ;

HEIKAL, A ;

SYAGE, JA ;

ZEWAIL, AH .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (19) :7421-7435

[9] FEMTOSECOND PH JUMP - DYNAMICS OF ACID-BASE REACTIONS IN SOLVENT CAGES [J].

KIM, SK ;

WANG, JK ;

ZEWAIL, AH .

CHEMICAL PHYSICS LETTERS, 1994, 228 (4-5) :369-378

[10] Reply to comment by Kelley and Bernstein on Chem. Phys. Lett. 293 (1998) 191, "Excited-state proton transfer in 1-naphthol•(NH3)n complexes:: the threshold size is n=4" [J].

Knochenmuss, R .

CHEMICAL PHYSICS LETTERS, 1999, 305 (3-4) :233-237

← 1 2 →