DFT molecular orbital calculations of initial step in decomposition pathways of TNAZ and some of its derivatives with –F, –CN and –OCH3 groups

2011 ◽  
Vol 964 (1-3) ◽  
pp. 262-268 ◽  
Author(s):  
Mohsen Oftadeh ◽  
Masoud Hamadanian Khozani ◽  
Mahshid Radhoosh ◽  
Mohammad Hossein Keshavarz
Keyword(s):  
Molecular Orbital ◽  
Initial Step ◽  
Molecular Orbital Calculations ◽  
Dft Molecular Orbital Calculations

Component analysis of the X-C-Y anomeric effect (X = O, S; Y = F, OMe, NHMe) by DFT molecular orbital calculations and natural bond orbital analysis

2006 ◽  
Vol 84 (4) ◽  
pp. 692-701 ◽  
Author(s):  
Melissa L Trapp ◽  
Jonathan K Watts ◽  
Noham Weinberg ◽  
B Mario Pinto
Keyword(s):  
Molecular Orbital ◽  
Electrostatic Interactions ◽  
Natural Bond Orbital ◽  
Component Analysis ◽  
Natural Bond Orbital Analysis ◽  
Molecular Orbital Calculations ◽  
Orbital Interaction ◽  
Anomeric Effect ◽  
Dft Molecular Orbital Calculations ◽  
Orbital Analysis

Six 2-Y-substituted oxacyclohexane and thiacyclohexane heterocycles (Y = F, OMe, NHMe) were examined using DFT molecular orbital calculations. Natural bond orbital (NBO) analysis of the total energy behaviour yielded the orbital-interaction factors contributing to the conformational equilibria. The dipole moments of the optimized systems were used to estimate the electrostatic contributions to the anomeric effect. The primary determinant of the X-C-Y anomeric effect was found to be the orbital interaction components associated with the combined endo- and exo-anomeric effects acting in concert in the axial conformers. Electrostatic interactions made a contribution to the observed conformer stabilization in all cases, but did not account for the relative magnitudes of the energy differences among conformers of homologous molecules. In the case of the methylamino substituent, accentuated steric interactions in the axial conformer precluded stabilization by the exo-anomeric interaction and consequently, the net endo/exo anomeric stabilization did not dominate the conformational equilibria.Key words: anomeric effect, component analysis, natural bond orbital analysis, electrostatic, steric, and orbital interaction effects.

Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted α-Methylsulfonyl-α-diethoxyphosphoryl Acetophenones by X-ray and DFT Molecular Orbital Calculations

2015 ◽  
Vol 119 (32) ◽  
pp. 8714-8723
Author(s):  
Alessandro Rodrigues ◽  
Paulo R. Olivato ◽  
Julio Zukerman-Schpector ◽  
Stella H. Maganhi ◽  
Adriana K. C. A. Reis ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Structures ◽  
Molecular Orbital Calculations ◽  
X Ray ◽  
Dft Molecular Orbital Calculations

Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

2020 ◽  
Vol 140 (11) ◽  
pp. 529-533
Author(s):  
Pasika Temeepresertkij ◽  
Saranya Yenchit ◽  
Michio Iwaoka ◽  
Satoru Iwamori
Keyword(s):  
Methylene Blue ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations
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