Stereoelectronic interaction effects on the conformational properties of hydrogen peroxide and its analogues containing S and Se atoms: An ab initio, hybrid-DFT study and NBO analysis

2010 ◽  
Vol 28 (8) ◽  
pp. 807-813 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Hooriye Yahyaei ◽  
James E. Boggs
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio ◽  
Interaction Effects ◽  
Nbo Analysis ◽  
Dft Study ◽  
Conformational Properties

Ab initio and NBO analysis of the conformational properties of 1,2-oxathiane mono-S-oxide, 1,2-dithiane mono-S-oxide and 1,2-thiaselenane mono-S-oxide

2010 ◽  
Vol 947 (1-3) ◽  
pp. 52-57 ◽  
Author(s):  
Alireza Zeinalinezhad ◽  
Davood Nori-Shargh ◽  
Zohreh Abbasi-Bakhtiari ◽  
James E. Boggs
Keyword(s):  
Ab Initio ◽  
Nbo Analysis ◽  
Conformational Properties

Stereoelectronic interaction effects on the conformational properties of 5-methyl-5-aza-1,3-dithiacyclohexane and its analogous containing N, P, O, and Se atoms — A hybrid density functional theory (DFT), ab initio study, and natural bond orbital (NBO) analysis

2010 ◽  
Vol 88 (7) ◽  
pp. 579-587 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Neda Hassanzadeh ◽  
Meisam Kosari ◽  
Parvin Rabieikarahroudi ◽  
Hooriye Yahyaei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Dipole Interactions ◽  
Conformational Properties ◽  
Hybrid Density Functional

Natural bond orbital (NBO) analysis, hybrid density functional theory (hybrid DFT: B3LYP/6-311+G**//B3LYP/6-311+G**), and ab initio molecular orbital (MO: MP2/6-311+G**//B3LYP/6-311+G**) based methods were used to study the electronic delocalization energy (DE), dipole–dipole interactions, and steric repulsions on the conformational properties of 5-methyl-5-aza-1,3-dioxacyclohexane (1) (-phospha- (2), -arsena- (3)), 5-methyl-5-aza-1,3-dithiacyclohexane (4) (-phospha- (5), -arsena- (6)), and 5-methyl-5-aza-1,3-diselenacyclohexane (7) (-phospha- (8), -arsena- (9)). The MP2/6-311+G**//B3LYP/6-311+G** and B3LYP/6-311+G**//B3LYP/6-311+G** results revealed that the axial stereoisomers of compounds 1–9 are more stable than their equatorial stereoisomers. In this regard, the obtained results showed an egregious axial preference for compounds 1, 4, and 7. Importantly, the results showed that the energy differences between the axial and equatorial stereoisomers decrease from compounds 1 → 3, 4 → 6, and also, 7 → 9. The NBO analysis of donor–acceptor interactions revealed that the calculated DE for compounds 1–3 are –21.50, –7.84, and –4.38 kcal mol–1, respectively. The decrease of the calculated DE values from compound 1 to compound 3 could reasonably explain the decrease of the energy differences between the axial and equatorial stereoisomers from compound 1 to compound 3. The correlation between the DE, dipole–dipole interactions, structural parameters, and conformational behaviors of compounds 1–9 has been investigated.

Ab initio study and NBO analysis of configurational and conformational properties of cyclododeca-1,2,7,8-tetraene

2007 ◽  
Vol 808 (1-3) ◽  
pp. 135-144 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Fatemeh-Rozita Ghanizadeh ◽  
Maryam Malek Hosseini ◽  
Farzad Deyhimi
Keyword(s):  
Ab Initio ◽  
Nbo Analysis ◽  
Ab Initio Study ◽  
Conformational Properties
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