Theoretical calculations of chemical interactions. VII. SCF-MO conformational studies of substituted 2′-hydroxychalcones
نویسندگان
چکیده
منابع مشابه
An 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...
متن کاملAn Ab Initio SCF-MO Study of Conformational Properties of Cyclodeca-1,2,3-triene
Ab initio calculation at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). The mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-TC) structure. Degenerateinterconversion of 1-TC with it...
متن کاملPseudopotential 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 ...
متن کاملPseudopotential Scf-mo Studies of Hypervalent Compounds
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 کاملTheoretical Calculations of Refractive Index of Synthesized One and Two Substituted Derivatives of Functionalized Bithiophene Compounds
In order to study the variation of electronic properties, a set of bithiophene derivatives has been developed. Here, the effect of substitution on the aromaticity properties of some cyclic bithiophene derivative compounds was investigated using theoretical calculations. Calculations were performed at B3LYP/6-31+G (d,p) level; and calculated properties included energy, dipole moment, total c...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1991
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v91-128