A G1 ABINITIO MO STUDY OF THE DISTONIC IONS H2C-O-SI+ AND THEIR ISOMERS

被引：11

作者：

LUNA, A ^{[1
]}

MO, O ^{[1
]}

YANEZ, M ^{[1
]}

机构：

[1] UNIV AUTONOMA MADRID,DEPT QUIM,C-14,E-28049 MADRID,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 197卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85819-V

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：

Ab initio molecular orbital calculations at the G1 level have been used to examine the structure and relative stabilities of the H2COSi+ molecular ions. Our results show that the two most stable species correspond to a distonic and to a non-distonic ion, the former being 6.7 kcal/mol more stable than the latter, in agreement with recent experimental findings. We have also found that rearrangements in some isomers are accompanied by a dramatic electronic redistribution, which affect their distonic character. An estimation of the relative stability of the quadruplet states is also presented.

引用

页码：581 / 585

页数：5

共 24 条

[1] ION-MOLECULE REACTIONS IN MONOSILANE-BENZENE MIXTURES - LONG-LIVED COLLISION COMPLEXES [J].

ALLEN, WN ;

LAMPE, FW .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (09) :2943-2948

[2] DIRECT DETECTION OF ENERGY-RICH COLLISION COMPLEXES IN REACTIONS OF SI+, SIH+, AND SIH3(+) IONS WITH BENZENE [J].

ALLEN, WN ;

LAMPE, FW .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (08) :3378-3379

[3] FORMATION OF ADDUCT IONS OF SI+(2P) WITH BENZENE AND NAPHTHALENE AND THEIR REACTIONS IN THE GAS-PHASE - GRAPHITIC SURFACE-CHEMISTRY IN THE GAS-PHASE [J].

BOHME, DK ;

WLODEK, S ;

WINCEL, H .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (17) :6396-6401

[4] C-H AND C-C BOND ACTIVATIONS BY SILICON - THERMOCHEMISTRY AND MECHANISM OF THE REACTION OF SI+(2P) WITH ETHANE [J].

BOO, BH ;

ARMENTROUT, PB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (17) :6401-6408

[5] STUDIES OF GAS-PHASE REACTIONS OF SILICON CATION CLUSTERS, SIN+, USING FOURIER-TRANSFORM MASS-SPECTROMETRY [J].

CREASY, WR ;

OKEEFE, A ;

MCDONALD, JR .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (11) :2848-2855

[6] STABILITIES OF HYDROCARBONS AND CARBOCATIONS .1. A COMPARISON OF AUGMENTED 6-31G, 6-311G, AND CORRELATION CONSISTENT BASIS-SETS [J].

DELBENE, JE ;

AUE, DH ;

SHAVITT, I .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (05) :1631-1640

[7] REACTIONS OF SI+ WITH H2O AND O-2 AND SIO+ WITH H-2 AND D-2 [J].

FAHEY, DW ;

FEHSENFELD, FC ;

FERGUSON, EE ;

VIEHLAND, LA .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (02) :669-674

[8] SILICON ION CHEMISTRY IN THE IONOSPHERE [J].

FERGUSON, EE ;

FAHEY, DW ;

FEHSENFELD, FC ;

ALBRITTON, DL .

PLANETARY AND SPACE SCIENCE, 1981, 29 (03) :307-312

[9]

FERGUSON EE, 1975, PLANET SPACE SCI, V23, P1621

[10] FORMATION OF THE HIGH-ENERGY ISOMER HSIO+ BY CHEMICAL-REACTION IN THE GAS-PHASE [J].

FOX, A ;

BOHME, DK .

CHEMICAL PHYSICS LETTERS, 1991, 187 (05) :541-544

← 1 2 3 →