1997
DOI: 10.1039/a705439d
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Consistencies between experiments and quantum calculations of strained C–C single bond lengths

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Cited by 31 publications
(22 citation statements)
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“…Similar long bonds were also observed for other ethylene-bridged bianthracenes (Toyoda et al, 1985). High values were also found in theoretical calculations: 1.62-1.65 (Orimoto & Aoki, 2002), 1.64 (Zhou et al, 1993), 1.64-1.67 (Battersby et al, 1995) or 1.67-1.70 Å (Choi & Kertesz, 1997), depending on the basis sets.…”
Section: Compoundsupporting
confidence: 83%
“…Similar long bonds were also observed for other ethylene-bridged bianthracenes (Toyoda et al, 1985). High values were also found in theoretical calculations: 1.62-1.65 (Orimoto & Aoki, 2002), 1.64 (Zhou et al, 1993), 1.64-1.67 (Battersby et al, 1995) or 1.67-1.70 Å (Choi & Kertesz, 1997), depending on the basis sets.…”
Section: Compoundsupporting
confidence: 83%
“…[40] This calculation suggests that the long bond in 59 is 1.667 Å . [41] Computations [B3LYP/dz(2d,p)] on 1,1,2,2-tetraphenylbenzocyclobutene (66), which is a suitable model for 13a, in a C 2 conformation similar to that found crystallographically for 13a predict a bond length of 1.708 Å , in excellent agreement with the experimental observation for 13a. Similar computations on 66 in a C 2v conformation predicted a still longer bond of 1.722 Å .…”
Section: Extremely Long C-c Bonds In Naphtho-and Phenanthrocyclobutensupporting
confidence: 64%
“…This functional has been shown to be reliable for the determination of normal and anomalous CC bond lengths using both 6‐31G(d) and 6‐31G(d,p) basis sets above 3g. 9 In a few cases (indicated in footnotes), a smaller basis set (6‐31G) was used. Frequency calculations were performed to confirm that every structure represents a true energy minimum.…”
Section: Methodsmentioning
confidence: 99%