Molecular structure of diphenylphosphine as determined by gas-phase electron diffraction and quantum-chemical calculations

被引：1

作者：

Naumov, VA ^{[1
]}

Tafipol'skii, MA

Naumov, AV

Samdal, S

机构：

[1] Russian Acad Sci, Kazan Res Ctr, AE Arbuzov Organ & Phys Chem Inst, Kazan, Russia

[2] Univ Oslo, Oslo, Norway

[3] Tech Univ Munich, Inst Chem, D-8000 Munich, Germany

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2002年 / 72卷 / 12期

基金：

俄罗斯基础研究基金会;

关键词：

Molecular Structure; Geometric Parameter; Electron Diffraction; Bond Angle; Torsion Angle;

D O I：

10.1023/A:1023498825768

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Gas-phase electron diffraction was used to show the title molecule has an asymmetric structure with torsion angles around P-C bonds of 65 and 154(7). The principal geometric parameters are as follows: interatomic distances, Angstrom: P-C 1.829 and 1.833(4), C-C-av 1.401(1); bond angles, deg: CPC 101.0(20), PCC 120.4 and 119.4(16). Quantum-chemical calculations of chlorodiphenylphosphine were performed.

引用

页码：1894 / 1900

页数：7

共 17 条

[1]

AKISHIN PA, 1961, ZH STRUKT KHIM, V2, P3

[2]

Bader R. F. W., 1990, INT SERIES MONOGRAPH, V22

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

BECKE, AD .

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

[4]

FRISCH MJ, 1998, GAUSSIAN 98 REV A 7

[5]

Gillespi R., 1991, VSEPR MODEL MOL GEOM

[6] EFFECT OF TEMPERATURE ON STRUCTURE OF GASEOUS MOLECULES - MOLECULAR STRUCTURE OF PCL3 AT 300 DEGREES AND 505 DEGREES K [J].

HEDBERG, K ;

IWASAKI, M .

JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (03) :589-&

[7]

KARAPETYANTS MK, 1965, METODY SRAVNITELNOGO

[8] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[9]

NAUMOV VA, 1984, ZH STRUKT KHIM, V25, P140

[10]

NAUMOV VA, 2001, ZH OBSHCH KHIM, V71, P1299

← 1 2 →