Theoretical Approaches to the Conformational Preference of 2,2-Di-tert-Butyl-1,3-Dioxane, 2,2-Di-tert-Butyl-1,3-Dithian, and 2,2-Di-tert-Butyl-1,3-Diselenan

This research aimed at exploring the stabilities of 2,2-di- tert -butyl-1,3-dioxane, 2,2-di- tert -butyl-1,3-dithian, and 2,2-di- tert -butyl-1,3-diselenan conformers at the B3LYP/6-311+G(d,p) theory level. To this goal, estimations of the total energies, dipole moments, Frontier Orbital Energies (F...

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Bibliographic Details
Published in:Russian journal of inorganic chemistry 2019-12, Vol.64 (12), p.1556-1564
Main Authors: Morteza Nasrolahi, Ghiasi, Reza, Shafiei, Fatemeh
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Dipole moments
Inorganic Chemistry
Molecular orbitals
Theoretical Inorganic Chemistry
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Summary:This research aimed at exploring the stabilities of 2,2-di- tert -butyl-1,3-dioxane, 2,2-di- tert -butyl-1,3-dithian, and 2,2-di- tert -butyl-1,3-diselenan conformers at the B3LYP/6-311+G(d,p) theory level. To this goal, estimations of the total energies, dipole moments, Frontier Orbital Energies (FOEs), and HOMO/LUMO gaps of the chair and twist-boat conformations were first done for the mentioned molecules. The partitioning of the total electronic energy E (tot) into Lewis E (L) and non-Lewis E (NL) parts was performed using the concept of natural bond orbital (NBO) analysis. Then, the Natural Coulomb Electrostatic (NCE) potential energies, total energies into Lewis components, and total steric exchange energies were estimated. Finally, the hyperconjugative anomeric effects on the conformers were illustrated by NBO analysis and the interactions responsible for the effects were explored.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023619120118