SCF MO Studies of some Unsaturated Cyclic Hydrocarbons.
نویسندگان
چکیده
منابع مشابه
Pseudopotential SCF-MO studies of hypervalent
New evidence bearing upon the anomalous properties of xenon hexafluoride has been obtained via the ab initio molecular orbital approach applied successfully to the diand tetrafluorides in paper 1. Structures of both XeFt and XeF6 are governed by a stereochemically active lone pair. In the case of the square-pyramidal cation the F .. -Xe-Feq angle calculated for the bare ion is within 2° of the ...
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The (ab initio) effective potential method developed previously has been applied to several molecules in order to establish a basis set and effective potential for iodine and to examine aspects of the potential surfaces of hypervalent compounds of iodine. Implied lone-pair stereochemical activity is found to agree well with experiment. Results for the structures and force constants closely rese...
متن کاملPSEUDOPOTENTIAL SCF-MO STUDIES OF HYPERVALENT COMPOUNDS Part III. I*, IF, IF3 and IFS
The (ab initio) effective potential method developed previously has been applied to several molecules in order to establish a basis set and effective potential for iodine and to examine aspects of the potential surfaces of hypervalent compounds of iodine. Implied lone-pair stereochemical activity is found to agree well with experiment. Results for the structures and force constants closely rese...
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The structures and reactivities of various cyclic C5 and C6 hydrocarbons (cyclopentene, cyclopentadiene, cyclohexene, 1,3-cyclohexadiene, and 1,4-cyclohexadiene) adsorbed on Pt(111) have been examined by means of reflection-absorption infrared (RAIR) spectroscopy. At temperatures below 200 K, these molecules bind intact to the Pt(111) surface by means of strong interactions with CdC double bond...
متن کاملAn Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene
Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G*for total energy calculation are reported for Z-cyclooctene (1). The most favorable conformation of 1 is theunsymmetric boat-chair (1-BC) geometry. Potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. The process via a chair transition sta...
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ژورنال
عنوان ژورنال: Acta Chemica Scandinavica
سال: 1968
ISSN: 0904-213X
DOI: 10.3891/acta.chem.scand.22-0175