Hyperpolarizabilities of hydrogen-bonded complexes of phenol derivatives with ammonia:: PM3 and ab initio studies

被引：6

作者：

Latajka, Zdzislaw ^{[1
]}

Gajewski, Grzegorz ^{[1
]}

Barnes, Austin J. ^{[2
]}

Ratajczak, Henryk ^{[1
]}

机构：

[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

[2] Univ Salford, Inst Mat Res, Salford M5 4WT, Lancs, England

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2008年 / 880卷 / 1-3期

关键词：

NLO; hyperpolarizabilities; hydrogen bond; ab initio; PM3;

D O I：

10.1016/j.molstruc.2008.01.035

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：

Polarizability and first hyperpolarizability values of the hydrogen-bonded complexes formed by nitro substituted phenols with ammonia have been calculated using PM3 and ab initio (STO-3G) methods. It has been shown that enhancement of the polarizability (Delta alpha) as well as the first hyperpolarizability (Delta beta) of the complex arises from the hydrogen bond interaction between the phenol derivative and ammonia. (c) 2008 Elsevier B.V. All rights reserved.

引用

收藏

页码：48 / 51

页数：4

相关论文

共 26 条

[1] THE HYDROGEN-BOND AND CRYSTAL ENGINEERING [J].

AAKEROY, CB ;

SEDDON, KR .

CHEMICAL SOCIETY REVIEWS, 1993, 22 (06) :397-407

[2] A NOVEL CLASS OF SALTS FOR 2ND HARMONIC-GENERATION [J].

AAKEROY, CB ;

HITCHCOCK, PB ;

MOYLE, BD ;

SEDDON, KR .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1989, (23) :1856-1859

[3] Density functional study on phenol derivative-ammonia complexes in the gas phase [J].

Abkowicz-Bieñko, AJ ;

Latajka, Z .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (05) :1004-1008

[4]

BOSSARD C, 1995, ORGANIC NONLINEAR OP

[5]

Chemia D. S., 1987, Nonlinear optical properties of organic molecules and crystals

[6] EXPERIMENTAL INVESTIGATIONS OF ORGANIC MOLECULAR NONLINEAR OPTICAL POLARIZABILITIES .1. METHODS AND RESULTS ON BENZENE AND STILBENE DERIVATIVES [J].

CHENG, LT ;

TAM, W ;

STEVENSON, SH ;

MEREDITH, GR ;

RIKKEN, G ;

MARDER, SR .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (26) :10631-10643

[7] Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability [J].

Datta, Ayan ;

Pati, Swapan K. .

CHEMICAL SOCIETY REVIEWS, 2006, 35 (12) :1305-1323

[8] HYDROGEN-BONDS AS DESIGN ELEMENTS IN ORGANIC-CHEMISTRY [J].

ETTER, MC .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (12) :4601-4610

[9] Nonlinearity enhancement by solid-state proton transfer: A new strategy for the design of nonlinear optical materials [J].

Evans, CC ;

Bagieu-Beucher, M ;

Masse, R ;

Nicoud, JF .

CHEMISTRY OF MATERIALS, 1998, 10 (03) :847-854

[10]

HADZI D, 1997, THEORETICAL TREATMEN, P95