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<p>Theoretical study of structural effects on reactivity and stability of isomeric pyrano-, thiopyrano-, and selenopyranopyrroles</p><p> </p>

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Title Statement <p>Theoretical study of structural effects on reactivity and stability of isomeric pyrano-, thiopyrano-, and selenopyranopyrroles</p><p> </p>
 
Added Entry - Uncontrolled Name khodaei, mohammad mehdi; Razi University
Razi University
 
Uncontrolled Index Term theoretical chemistry; structure properties calculations
DFT calculations; Fused pyrrole; Electrophilicity; Energy gap; Azaheterocycle; Global descriptor.
 
Summary, etc. In this study, global and local DFT reactivity descriptors for isomeric pyrano-, thiopyrano- and selenopyranopyrroles have been calculated. The geometric optimization of the obtained structures was realized with the density functional theory (DFT, B3LYP) at the level of 6-31G(d) and show these isomers have planar configurations. The structural properties such as dipole moments, bond lengths and bond angles of these isomers were calculated. The heats of formation have also been calculated based on the optimized geometry. The energies of HOMO and LUMO molecular orbitals are used to determine several global descriptors as a measure of their electronic properties, relative stabilities and chemical reactivities. These include total energy (E), ionization potential (I), electron affinity (A), chemical hardness (η), chemical softness (S), electronic chemical potentials (μ) and electrophilicity (ω). Selenopyrano[2,3-c]pyrrole possesses the highest electrophilicity and minimum chemical hardness among the calculated isomeric structures. The largest calculated dipole moment belongs to pyrano[3,2-b]pyrrole, while thiopyrano[3,4-b]pyrrole has the lowest.<div></div>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-12 16:19:09
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/24014
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 58, ##issue.no## 12 (2019): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/24014/465475079
http://op.niscair.res.in/index.php/IJCA/article/download/24014/465475080
http://op.niscair.res.in/index.php/IJCA/article/download/24014/465475081
http://op.niscair.res.in/index.php/IJCA/article/download/24014/465475082
http://op.niscair.res.in/index.php/IJCA/article/download/24014/465475083
http://op.niscair.res.in/index.php/IJCA/article/download/24014/465475084
 
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