study of electronic effects on normal vs. abnormal tetrazol-5-ylidenes at dft

We present electronic effects on stability (δes-t), nucleophilicity (n), global electrophilicity (ω), and band gaps (δehomo-lumo) of 36 novel 1,4- and 1,3-tetrazole-5-ylidenes, 1 and 2, respectively. a union of three sets of normal 1w,w, 1d,d, and 1d,w are compared to another union of four sets of abnormal 2w,w, 2d,d, 2d,w and 2w,d nhcs, electron-withdrawing substituents (w) and electron-donating ones (d). every 1 is more stable and shows a larger bandgap than its corresponding 2. in addition, philicities, n and ω, of every 2 appear larger than that of the corresponding 1 isomer. carbenes with w groups increase electrophilicity while d ones increase nucleophilicity and in pull-push groups, w groups in carbene center increase electrophilicity. all our nhcs give doubly bonded head-to-head dimers except for 5 species.