On substituent effect on the benzodiazepinone system

Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems

“…It is also worth mentioning here the very recent studies on the substituent effect in the benzodiazepinone system, 224 a chemical species that is of wide interest because of its medical applications. 225 Karpinska et al 224 performed a detailed analysis of the intramolecular factors influencing structural changes in C7-substituted 1,3-dihydrobenzo[e] [1,4]diazepin-2-ones (see Figure 5).…”

On the non-additivity of the substituent effect in ortho-, meta- and para-homo-disubstituted benzenes

“…31 The sEDA(I) and pEDA(I) descriptors were used to study a variety of problems: aromaticity in fulvene derivatives and their complexes; [32][33][34][35][36][37][38][39][40][41][42][43] stability and tautomerism of 1-deazapurine derivatives, 44 azoles, phospholes and phosphodiazoles; [45][46][47] the energetic landscape of an optical molecular switch; 48 substituent effects in tetrazole and benzene systems; 49 substituent effects in 1,4-disubstituted benzene and cyclohexadiene systems; 50 aromaticity of uorinated pyridines 51 and imidazoles; 52 in analysis of pharmacologically active hydroxyquinoline derivatives 53 and benzodiazepinone systems. 54 The effect is additive if and only if the effect of sum is equal to sum of the effects: E(x + y) ¼ E(x) + E(y). Otherwise it is nonadditive.…”

Substituent effects on the ring-opening mechanism ofgem-dibromospiropentanes to related allenes: a theoretical study

“…In a clear majority of cases, all the atoms in carbenoids form only the σ bonds, and the substituents affect the electron distribution of the molecule via σ‐inductive interactions. Thus, we used the σ‐substituent effect descriptor, s EDA(C 5 H 6 LiBr) as defined in Eqn . It is obtained by adding up the occupancies of valance occupancies of the Li, C, and Br atoms in monosubstituted 1‐bromo‐1‐lithiospiropentanoid from which the analogous sum of occupancies for unsubstituted 1‐bromo‐1‐lithiospiropentanoid is subtracted.…”

“…Thus, we used the σ-substituent effect descriptor, sEDA(C 5 H 6 LiBr) as defined in Eqn 1. [22][23][24][25] It is obtained by adding up the occupancies of valance occupancies of the Li, C, and Br atoms in monosubstituted 1-bromo-1-lithiospiropentanoid from which the analogous sum of occupancies for unsubstituted 1-bromo-1-lithiospiropentanoid is subtracted.…”