π-conjugation in donor-substituted cyanoethynylethenes:: an EDA study

被引：33

作者：

Fernandez, Israel ^{[1
]}

Frenking, Gernot ^{[1
]}

机构：

[1] Univ Marburg, Fachbereich Chem, D-35043 Marburg, Germany

来源：

CHEMICAL COMMUNICATIONS | 2006年 / 48期

关键词：

D O I：

10.1039/b613671k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

pi-Conjugation in several donor-substituted cyanoethynylethenes was estimated using energy decomposition analysis (EDA); very good linear correlations between the Delta E-pi values and experimental data are found.

引用

页码：5030 / 5032

页数：3

共 25 条

[1]

[Anonymous], ANGEW CHEM

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] Kohn-Sham density functional theory: Predicting and understanding chemistry [J].

Bickelhaupt, FM ;

Baerends, EJ .

REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15, 2000, 15 :1-86

[4] 'Measuring' electron delocalization in π-conjugated systems [J].

Bruschi, M ;

Giuffreda, MG ;

Lüthi, HP .

CHIMIA, 2005, 59 (7-8) :539-544

[5] Energy changes involved in the addition reactions of unsaturated hydrocarbons [J].

Conant, JB ;

Kistiakowsky, GB .

CHEMICAL REVIEWS, 1937, 20 (02) :181-194

[6] The bromination of trimethylethylene [J].

Conn, JB ;

Kistiakowsky, GB ;

Smith, EA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1939, 61 :216-217

[7] DONOR-ACCEPTOR DIPHENYLACETYLENES - GEOMETRIC STRUCTURE, ELECTRONIC-STRUCTURE, AND 2ND-ORDER NONLINEAR-OPTICAL PROPERTIES [J].

DEHU, C ;

MEYERS, F ;

BREDAS, JL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (14) :6198-6206

[8] Direct estimate of the strength of conjugation and hyperconjugation by the energy decomposition analysis method [J].

Fernández, I ;

Frenking, G .

CHEMISTRY-A EUROPEAN JOURNAL, 2006, 12 (13) :3617-3629

[9] Correlation between Hammett substituent constants and directly calculated π-conjugation strength [J].

Fernández, I ;

Frenking, G .

JOURNAL OF ORGANIC CHEMISTRY, 2006, 71 (06) :2251-2256

[10] Electronic characteristics of arylated tetraethynylethenes: A cooperative computational and electrochemical investigation [J].

Hilger, A ;

Gisselbrecht, JP ;

Tykwinski, RR ;

Boudon, C ;

Schreiber, M ;

Martin, RE ;

Luthi, HP ;

Gross, M ;

Diederich, F .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (09) :2069-2078

← 1 2 3 →