Theoretical investigation of the effect of a spin transition on the second-order molecular hyperpolarizability of a bis(salicylaldiminato)FeII Schiff base complex

被引：43

作者：

Averseng, F ^{[1
]}

Lepetit, C ^{[1
]}

Lacroix, PG ^{[1
]}

Tuchagues, JP ^{[1
]}

机构：

[1] CNRS, Chim Coordinat Lab, F-31077 Toulouse, France

来源：

CHEMISTRY OF MATERIALS | 2000年 / 12卷 / 08期

关键词：

D O I：

10.1021/cm001015z

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 intermediate neglect; of differential overlap-based (INDO-based) sum-over-states (SOS) perturbution theory and the density functional theory (DFT) are used to explore the effect of a spin-crossover phenomenon on the quadratic molecular NLO response (beta) of an (FeL)-L-II complex in which the Hat ligand is obtained from the Schiff base condensation of 5-nitrosalicylaldehyde with 1,4,7,10-tetraazadecane. The calculations based on crystal structures recorded at different temperatures reveal that the spin transition results in a beta increase of about 25% of its initial value. This effect is mainly due to geometry modifications occurring upon spin transition. In addition, a temperature dependence of beta is also pointed out for the first time.

引用

收藏

页码：2225 / 2229

页数：5

相关论文

共 36 条

[1] Synthesis, crystal structure, and second-order nonlinear optical properties of a new bis(salicylaldiminato)nickel(II) metal complex [J].

Averseng, F ;

Lacroix, PG ;

Malfant, I ;

Lenoble, G ;

Cassoux, P ;

Nakatani, K ;

Maltey-Fanton, I ;

Delaire, JA ;

Aukauloo, A .

CHEMISTRY OF MATERIALS, 1999, 11 (04) :995-1002

[2] Design of strongly NLO-active molecularly-based ferromagnets [J].

Bernard, S ;

Yu, P ;

Coradin, T ;

Riviere, E ;

Nakatani, K ;

Clement, R .

ADVANCED MATERIALS, 1997, 9 (12) :981-+

[3] 2-STEP SPIN CONVERSION OF [FE-II(5-NO2-SAL-N(1,4,7,10))] - 292, 153, AND 103 K X-RAY CRYSTAL AND MOLECULAR-STRUCTURE AND INFRARED, MAGNETIC, MOSSBAUER, CALORIMETRIC, AND THEORETICAL-STUDIES [J].

BOINNARD, D ;

BOUSSEKSOU, A ;

DWORKIN, A ;

SAVARIAULT, JM ;

VARRET, F ;

TUCHAGUES, JP .

INORGANIC CHEMISTRY, 1994, 33 (02) :271-281

[4]

CLEMENT R, 1994, ADV MATER, V6, P794, DOI 10.1002/adma.19940061020

[5]

Coe BJ, 1999, CHEM-EUR J, V5, P2464, DOI 10.1002/(SICI)1521-3765(19990903)5:9<2464::AID-CHEM2464>3.0.CO

[6]

2-L

[7] ROLE OF METAL ELECTRONIC-PROPERTIES IN TUNING THE 2ND-ORDER NONLINEAR-OPTICAL RESPONSE OF COORDINATION-COMPLEXES - A COMBINED EXPERIMENTAL AND THEORETICAL INVESTIGATION OF A HOMOLOGOUS SERIES OF (N,N'-DISALICYLIDENE-1,2-PHENYLENEDIAMINATO)M(II) (M=CO, NI, CU) COMPLEXES [J].

DIBELLA, S ;

FRAGALA, I ;

LEDOUX, I ;

MARKS, TJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (37) :9481-9485

[8] Synthesis, characterization, optical spectroscopic, electronic structure, and second-order nonlinear optical (NLO) properties of a novel class of donor-acceptor bis(salicylaldiminato)nickel(II) Schiff base NLO chromophores [J].

DiBella, S ;

Fragala, I ;

Ledoux, I ;

DiazGarcia, MA ;

Marks, TJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (40) :9550-9557

[9] Large second-order optical nonlinearities in open-shell chromophores. Planar metal complexes and organic radical ion aggregates [J].

DiBella, S ;

Fragala, I ;

Marks, TJ ;

Ratner, MA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (50) :12747-12751

[10] A SET OF F-POLARIZATION FUNCTIONS FOR PSEUDO-POTENTIAL BASIS-SETS OF THE TRANSITION-METALS SC-CU, Y-AG AND LA-AU [J].

EHLERS, AW ;

BOHME, M ;

DAPPRICH, S ;

GOBBI, A ;

HOLLWARTH, A ;

JONAS, V ;

KOHLER, KF ;

STEGMANN, R ;

VELDKAMP, A ;

FRENKING, G .

CHEMICAL PHYSICS LETTERS, 1993, 208 (1-2) :111-114

← 1 2 3 4 →