THEORETICAL-STUDY ON THE CHEMICAL-REACTIONS OF MET-CARS - II - AB-INITIO STUDIES OF THE REACTIONS OF TI8C12 WITH H2O,C2H4 TO FORM TI8C12(H2O)(8) AND TI8C12(C2H4)(4)

Authors
FENG JK GE MF TIAN WQ LI ZR HUANG XR
Citation
Jk. Feng et al., THEORETICAL-STUDY ON THE CHEMICAL-REACTIONS OF MET-CARS - II - AB-INITIO STUDIES OF THE REACTIONS OF TI8C12 WITH H2O,C2H4 TO FORM TI8C12(H2O)(8) AND TI8C12(C2H4)(4), Huaxue xuebao, 56(7), 1998, pp. 631-635
Citations number
13
Categorie Soggetti
Chemistry
Journal title
Huaxue xuebao → ACNP
ISSN journal
05677351
Volume
56
Issue
7
Year of publication
1998
Pages
631 - 635
Database
ISI
SICI code
0567-7351(1998)56:7<631:TOTCOM>2.0.ZU;2-T
Abstract
The reactions of Ti8C12 With to form Ti8C12(H2O)(8) and Ti8C12(C2H4)(4 ) were studied by using quantum chemical ab initio method. Our calcula tion results suggest that in Ti8C12(H2O)(8), electron transfers from H 2O to Ti8C12, while in Ti8C12(C2H4), from Ti8C12 to C2H4. It was found that the energy decreased and stability increased in the formation of Ti8C12 (H2O)s from Ti8C12, while the energy increased and stability d ecreased in that of Ti8C12(C2H4)(4) from Ti8C12.