1120366-06-4Relevant academic research and scientific papers
Noncovalent Z...Z (Z = O, S, Se, and Te) interactions: How do they operate to control fine structures of 1,8-dichalcogene-substituted naphthalenes?
Hayashi, Satoko,Nakanishi, Waro
, p. 1605 - 1615 (2008)
Homonuelear Z...Z (Z = O, S, Se, and Te) interactions are investigated employing naphthalene 1,8-positions in l,8-(MeZ)2C 10H6 (la-ld: Z = O (a), S (b), Se (c), and Te (d)), l-MeZ-8-PhZe10H6 (2a-2c). and l,8-(PhZ)2C 10H6 (3a-3d). Three types of structures are detected for la-3d: BB for la, CC for lb, lc, 2c, and 3d, and AB for 2a, 2b, and 3a-3c, in our definition, by X-ray crystallographic analysis, although some have already been reported. Quantum chemical calculations are performed on la-1d and 3c, together with model c, Me(H)Se...Se(H)Me, to elucidate how the fine structures are controlled by the interactions. AB are stabilized by the n p(Z)... σ*(Z-C) 3c-4e interactions for Z = S, Se, and Te. While CC are substantially stabilized by the n(Z) ...σ*(Z-C) interactions, they are well summarized as the disappearance of the nodal plane in π* (Z...z.). Factors to control the fine structures are clarified and visualized using the HOMO or HOMO-1 of model c. The energy profile of model c helps us to imagine the whole picture of the noncovalent Se...Se interactions.
