Abstract
Interaction of lithium atom with TEX molecule which is a high density energetic material is considered within the restrictions of density functional theory at the level of UB3LYP/6-31++G(d,p). The results indicate that the lithium atom transfers an electron to TEX causing the rupture of one of C-N bonds of the structure. Some geometrical and quantum chemical data have been collected and discussed. A plausible mechanism has been suggested for the destructive reduction of TEX molecule.
Highlights
Most of the metals fall into class of strong reducing agents delivering some of their valence electrons to organic molecules
Interaction of lithium atom with TEX molecule which is a high density energetic material is considered within the restrictions of density functional theory at the level of UB3LYP/6-31++G(d,p)
The results indicate that the lithium atom transfers an electron to TEX causing the rupture of one of C-N bonds of the structure
Summary
Most of the metals (like Li, Na, etc.) fall into class of strong reducing agents delivering some of their valence electrons to organic molecules. The most encountered reductions of this type involve the electron transfer to π-electron systems. Nitro compounds and their relatives are very readily reduced by many reagents. Depending on the acidic or basic conditions applied, various products from nitro compounds can be obtained. Nitro compounds are very versatile precursors for diverse functionalities. Nitramines are special type of nitro compounds
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
