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Document Type |
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Article In Journal |
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Document Title |
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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 |
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Subject |
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Chemistry |
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Document Language |
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English |
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Abstract |
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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. |
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ISSN |
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1012-1319 |
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Journal Name |
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Science Journal |
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Volume |
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18 |
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Issue Number |
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1 |
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Publishing Year |
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1427 AH
2006 AD |
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Number Of Pages |
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12 |
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Article Type |
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Article |
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Added Date |
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Sunday, October 11, 2009 |
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Researchers
| سالم عبود حميد | Salem A. Hameed | Researcher | | |
|