3-Ethynylcyclopropene: a highly suspicious crystal structure

被引：6

作者：

Wesolowski, SS ^{[1
]}

Gonzales, JMW ^{[1
]}

Schleyer, PV ^{[1
]}

Schaefer, HF ^{[1
]}

机构：

[1] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA

来源：

CHEMICAL COMMUNICATIONS | 1999年 / 05期

关键词：

D O I：

10.1039/a809612k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

High level ab initio structures for 3-ethynylcyclopropene contain a typical cyclopropene C=C double bond of 1.296 Angstrom, in sharp contrast to a recent X-ray structure in which the C=C double bond (1.255(2) Angstrom) is purported to be the shortest yet observed among all hydrocarbons.

引用

页码：439 / 440

页数：2

共 19 条

[1] X-ray crystal and ab initio structure of 3-ethynylcyclopropene:: a curiously short carbon-carbon double bond [J].

Baldridge, KK ;

Biggs, B ;

Bläser, D ;

Boese, R ;

Gilbertson, RD ;

Haley, MM ;

Maulitz, AH ;

Siegel, JS .

CHEMICAL COMMUNICATIONS, 1998, (10) :1137-1138

[2]

BARTEL C, 1998, ANGEW CHEM, V110, P3036

[3] NONITERATIVE 5TH-ORDER TRIPLE AND QUADRUPLE EXCITATION-ENERGY CORRECTIONS IN CORRELATED METHODS [J].

BARTLETT, RJ ;

WATTS, JD ;

KUCHARSKI, SA ;

NOGA, J .

CHEMICAL PHYSICS LETTERS, 1990, 165 (06) :513-522

[4] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] The Use of Scaled Moments of Inertia in Experimental Structure Determinations of Polyatomic Molecules [J].

Berry, Rajiv J. ;

Harmony, Marlin D. .

STRUCTURAL CHEMISTRY, 1990, 1 (01) :49-59

[7] X-RAY CRYSTAL-STRUCTURE OF 3-VINYLCYCLOPROPENE - GAS-PHASE SYNTHESIS OF SIMPLE CYCLOPROPENES [J].

BOESE, R ;

BLASER, D ;

BILLUPS, WE ;

HALEY, MM ;

LUO, WM ;

ARNEY, BE .

JOURNAL OF ORGANIC CHEMISTRY, 1994, 59 (26) :8125-8126

[8] 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-+

[9] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[10] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

← 1 2 →