Computational and theoretical chemistry of newly synthesized and characterized 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides

Table 2 Comparative Close chemical insight of newly synthesized derivatives (6a-f)

Parameters	6a	6b	6c	6d	6e	6f
I (Ionization Potential)	0.3169	0.31875	0.31867	0.31793	0.29187	0.30516
A(Electron Affinity)	0.19108	0.18960	0.19020	0.19082	0.20300	0.18964
E_HOMO—E_LUMO	− 0.125915	− 0.12915	− 0.12847	− 0.12711	− 0.08887	− 0.11552
μ (Chemical Potential)	0.254015	0.254175	0.254435	0.254375	0.247435	0.2474
η (Hardness)	0.062935	0.064575	0. 064235	0.063555	0.044435	0.05776
\({\varvec{\epsilon}}\)(Softness)	7.9447	7.7429	7.7839	7.8672	11.2523	8.6565
Ψ(Electrophilicity index)	0.51262	0.50023	0.50391	0.50906	0.68891	0.52984

ISSN: 2661-801X