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The structure and properties (crystallography, NMR, theoretical calculations) of the three N-unsubstituted benzazoles (1H-benzimidazoles, 1H- and 2H-indazoles, 1H- and 2H-benzotriazoles) have been… Continue Reading
Author Institution: Department of Chemistry, Youngstown State University,; Youngstown, Ohio 44555; Instituto de Quimica Medica,CSIC, Juan de la Cierva, 3,; E-28006 Madrid, Spain
Ab initio EOM-CCSD calculations have been performed to determine 1 3 C- 1 5 N spin-spin coupling constants ( 2 h J C - N ) across C-H-N hydrogen bonds in 17 neutral, 3 cationic, and 3 anionic… Continue Reading
Equation-of-motion coupled cluster calculations (EOM-CCSD) have been performed to determine two-bond 1 9 F- 1 5 N spin-spin coupling constants ( 2 h J F - N ) for thirteen neutral complexes… Continue Reading