AB-INITIO STUDY ON THE STABILITY OF DIAMINOCARBENES

被引：136

作者：

HEINEMANN, C ^{[1
]}

THIEL, W ^{[1
]}

机构：

[1] UNIV ZURICH,INST ORGAN CHEM,CH-8057 ZURICH,SWITZERLAND

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 217卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)E1360-S

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 calculations at the SCF and correlated levels with triple-zeta doubly polarized basis sets are reported for several diaminocarbenes. Imidazol-2-ylidene, the prototype of the recently isolated stable carbenes, has a significantly higher singlet-triplet splitting than the saturated analogue imidazolin-2-ylidene, which is the origin of its greater thermodynamic stability towards dimerization. The investigated diaminocarbenes have barriers to 1,2-hydrogen shifts of more than 45 kcal/mol and are therefore kinetically stable in this respect.

引用

页码：11 / 16

页数：6

共 50 条

[21] AB-INITIO STUDY OF CYANOGUANIDINE ISOMERS
ARBUZNIKOV, AV
SHELUDYAKOVA, LA
BURGINA, EB
CHEMICAL PHYSICS LETTERS, 1995, 240 (04) : 239 - 244
[22] Ab-initio calculations on the stability of heptagonal ordering in Gallium
Orsini-Rosenberg, Heinrich
Deloudi, Sofia
Steurer, Walter
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2011, 67 : C631 - C632
[23] Ab-initio study of structural stability and magnetism of Ni2CuSn
Divis, M
INTERMETALLICS, 1996, 4 (04) : 335 - 338
[24] Ab-initio and experimental study of phase stability of Ti-Nb alloys
Lekka, Ch.E., 1600, Elsevier Ltd (696):
[25] AB-INITIO STUDY ON STABILITY, GEOMETRY AND ELECTRONIC-STRUCTURE OF CYCLOPROPENYL SYSTEM
HA, TK
GRAF, F
GUNTHARD, HH
JOURNAL OF MOLECULAR STRUCTURE, 1973, 15 (03) : 335 - 350
[26] Ab-initio and experimental study of phase stability of Ti-Nb alloys
Moreno, J. J. Gutierrez
Boenisch, M.
Panagiotopoulos, N. T.
Calin, M.
Papageorgiou, D. G.
Gebert, A.
Eckert, J.
Evangelakis, G. A.
Lekka, Ch. E.
JOURNAL OF ALLOYS AND COMPOUNDS, 2017, 696 : 481 - 489
[27] Interface structural stability of Zr on the AIN(0001) surface: An ab-initio study
Escorcia-Salas, Gene E.
Rivera-Julio, Jagger
Lopez-Perez, William
Gonzalez-Hernandez, Rafael
Sierra-Ortega, Jose
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2013, 250 (08): : 1526 - 1531
[28] Ab-initio molecular dynamics study of the stability and reactivity of C-60
Ohno, K
Maruyama, Y
Kawazoe, Y
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 1996, 217 : 19 - 22
[29] Phase stability and physical properties of BAs and BP compounds: An ab-initio study
Megdoud, Y.
Mahdjoubi, R.
Amrani, M.
Bendjeddou, H.
Ghemid, S.
Meradji, H.
Khenata, R.
COMPUTATIONAL CONDENSED MATTER, 2020, 22
[30] Ab-initio are synthesis
Hintermann, L
NACHRICHTEN AUS DER CHEMIE, 2005, 53 (7-8) : 776 - 779

← 1 2 3 4 5 →