Theory of the d(10)-d(10) closed-shell attraction .2. Long-distance behaviour and nonadditive effects in dimers and trimers of type [(X-Aa-L)(n)] (n = 2, 3; X = Cl, I, H; L = PH3, PHMe3, -N CH)

被引：193

作者：

Pyykko, P

Mendizabal, F

机构：

[1] Department of Chemistry, University of Helsinki, FIN-00014 Helsinki

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 1997年 / 3卷 / 09期

关键词：

ab initio calculations; closed-shell attraction; gold; long-range interactions; relativistic effects;

D O I：

10.1002/chem.19970030912

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We study the nature of the aurophilic attraction (Au-I-Au-I) at its long-range limit for the model systems [(X-Au-L)(n)] (n = 2, 3; X = Cl, I, L = PH3, PMe3; X = H, L = -N = CH) at the ab initio MP2 and Hartree-Fock levers. The nature of the interactions and nonadditive effects at various orientations are related to simple electrostatic induction and dispersion expressions involving the individual properties of each monomer.

引用

收藏

页码：1458 / 1465

页数：8

相关论文

共 41 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].

ANDRAE, D ;

HAUSSERMANN, U ;

DOLG, M ;

STOLL, H ;

PREUSS, H .

THEORETICA CHIMICA ACTA, 1990, 77 (02) :123-141

[2] Vibrational and solid-state phosphorus-31 nuclear magnetic resonance spectroscopic studies of 1:1 complexes of PPh(3) with gold(I) halides; Crystal structure of [AuBr(PMe(3))] [J].

Angermair, K ;

Bowmaker, GA ;

deSilva, EN ;

Healy, PC ;

Jones, BE ;

Schmidbaur, H .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1996, (14) :3121-3129

[3]

[Anonymous], ANGEW CHEM

[4] Interaction of the van der Waals type between three atoms [J].

Axilrod, BM ;

Teller, E .

JOURNAL OF CHEMICAL PHYSICS, 1943, 11 (06) :299-300

[5]

BADER RFW, 1971, CHEM PHYS LETT, V8, P558

[6] THE GOLD-GERMANIUM BOND IN COORDINATION-COMPOUNDS OF THE TYPE (PH(3)P)(N)AUGECL3 WITH N=1,2 OR 3 [J].

BAUER, A ;

SCHIER, A ;

SCHMIDBAUR, H .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1995, (17) :2919-2920

[7] AB-INITIO ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR ELEMENTS OF GROUPS 13-17 [J].

BERGNER, A ;

DOLG, M ;

KUCHLE, W ;

STOLL, H ;

PREUSS, H .

MOLECULAR PHYSICS, 1993, 80 (06) :1431-1441

[8] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[9]

Buckingham A. D., 1978, Intermolecular Interactions: From Diatomics to Biopolymers, P1

[10] THEORETICAL-STUDIES OF VANDERWAALS MOLECULES AND INTERMOLECULAR FORCES [J].

BUCKINGHAM, AD ;

FOWLER, PW ;

HUTSON, JM .

CHEMICAL REVIEWS, 1988, 88 (06) :963-988

← 1 2 3 4 5 →