ABINITIO STUDY OF FE+-BENZYNE

被引：12

作者：

BAUSCHLICHER, CW

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 15期

关键词：

D O I：

10.1021/j100117a013

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 interaction of Fe+ with benzyne is studied using the self-consistent-field (SCF), complete active space SCF, and modified-coupled-pair functional levels of theory. The most stable structure is planar, where the Fe+ has inserted into the in-plane pi bond, although the C-C bond distance suggests that some in-plane pi bonding remains. This system is compared with Sc+ bonding to benzyne and other ligands.

引用

收藏

页码：3709 / 3711

页数：3

相关论文

共 26 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2]

ALMLOF J, MOL SWEDEN ELECTRONI

[3] INTRINSIC TRANSITION-METAL CARBON DOUBLE-BOND DISSOCIATION-ENERGIES - PERIODIC TRENDS IN M+-CH2 BOND STRENGTHS [J].

ARMENTROUT, PB ;

SUNDERLIN, LS ;

FISHER, ER .

INORGANIC CHEMISTRY, 1989, 28 (25) :4436-4437

[4] THEORETICAL-STUDY OF THE BONDING OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL POSITIVE-IONS TO METHYLENE [J].

BAUSCHLICHER, CW ;

PARTRIDGE, H ;

SHEEHY, JA ;

LANGHOFF, SR ;

ROSI, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (17) :6969-6973

[5] THEORETICAL-STUDY OF TRANSITION-METAL IONS BOUND TO BENZENE [J].

BAUSCHLICHER, CW ;

PARTRIDGE, H ;

LANGHOFF, SR .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (08) :3273-3278

[6] RELATIONSHIPS BETWEEN BOND-ENERGIES IN COORDINATIVELY UNSATURATED AND COORDINATIVELY SATURATED TRANSITION-METAL COMPLEXES - A QUANTITATIVE GUIDE FOR SINGLE, DOUBLE, AND TRIPLE BONDS [J].

CARTER, EA ;

GODDARD, WA .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (20) :5679-5683

[7] A MODIFIED COUPLED PAIR FUNCTIONAL-APPROACH [J].

CHONG, DP ;

LANGHOFF, SR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5606-5610

[8] EQUILIBRIUM COMPOSITION OF C/H SYSTEM AT ELEVATED TEMPERATURES [J].

DUFF, RE ;

BAUER, SH .

JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (07) :1754-&

[9] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[10] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].

HAY, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384