Abstract
TNAZ is an explosive material. Presently, some strong dimers of TNAZ have been investigated within the constraints of density functional theory at the level of B3LYP/6-31G(d,p). Core structure of the dimers of consideration is theoretically derived from pseudocyclacene structure by means of certain centric perturbations, and then nitro groups are attached at the desired positions or from two TNAZ molecules via certain intermolecular perturbations. All the present dimers are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values at the standard states. Various structural and quantum chemical properties, including UV-VIS spectra have been obtained and discussed.
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.
