Document Details

Document Type : Article In Journal 
Document Title :
Electronic Structure of Some Chalcone Derivatives. I. Ground State Geometric Parameters and Charge Density Distributions, AM1-MO Treatment
التركيب الإلكتروني لبعض مشتقات الشالكون 1- الخواص الهندسية وتوزيع الكثافة الإلكترونية بإستخدام AM1-MO
 
Subject : Chemistry 
Document Language : English 
Abstract : The ground state geometries of 1,3-diphenyl?2- propene-1- one, 3-(3?-tolyl)?1- phenyl?2 - propene-1- one, 3-(4?-bromophenyl)?1 -(4?-methoxyphenyl)?2-propene-1-one, 3-(3?,4? methylene dioxy phenyl ?1-(4?-methoxyphenyl)?2-propene-1-one and 3-(3?,4?-methylene dioxy phenyl)?1-(4?-bromophenyl)?2- propene-1-one have been examined theoretically. Equilibrium geometries were determined using AM1-MO. All (3N-6) degrees of freedom were considered in the optimization process. The calculated geometric parameters of chalcone derivatives are analyzed in terms of total energy, electronic energy, core-core repulsion energy, ionization potential, electron affinity, energy gap, heat of formation, dipole moment, net charges, bond order and charge density maps (HOMO and LUMO). The substituents effect on geometry, energetics and relative stability of the studied derivatives are also analyzed. 
ISSN : 1012-1319 
Journal Name : Science Journal 
Volume : 18 
Issue Number : 1 
Publishing Year : 1427 AH
2006 AD
 
Number Of Pages : 12 
Article Type : Article 
Added Date : Sunday, October 11, 2009 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
سالم عبود حميد Salem A. HameedResearcher  

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