Nasim Asadbeigi - Department of Chemistry, Karaj branch, Islamic Azad University, Karaj, Iran
Somayeh Soleimani-Amiri - Department of Chemistry, Karaj branch, Islamic Azad University, Karaj, Iran
Sahar Badragheh - Department of Chemistry, Karaj branch, Islamic Azad University, Karaj, Iran

A new brand of high spin quintet minima are formed by coupling of a local triplet carbene with a local triplet nitrene through an acetylene linkage (X-C-C≡C-N, where X = H(1), Me(2), Et(3), Pro(4), i-Pro(5), t-Bu(6)), which are rather experimentally unreachable. The local open-shell singlet carbene (δ1π1) which coupled with the local triplet nitrene (π1π1) through same linkage gives triplet minima which are 48–55 kcal/mol more stable than their corresponding quintets. Divalent angles in quintet being smaller than their corresponding in the triplet. Due to coupling of open shell singlet carbene and open shell singlet nitrene subunits appear a neutral linear molecule with X–C≡C–C≡N formula, and show about 76-84 kcal/mol more stability than he corresponding triplet states. The results are compared at six Ab initio and DFT levels using 6-311++G(d,p) basis set.

(Nitrenoethynyl)-X-methylene, Triplet, Quintet, Carbene, Nitrene, Ab initio, DFT