Table 5
Quantum-chemical and experimental bond lengths (pm) and bond angles (deg) of cyclopropenone.
| Method(a) | r(CO) | r(C−C) | r(C = C)(b) | r(CH) | ∠(OCC) | ∠(C3C1C2)(b) | ∠(C1C2H) | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B3LYP/3a | 120 | .157 | 142 | .672 | 133 | .964 | 108 | .054 | 151 | .999 | 56 | .001 | 153 | .841 |
| B3LYP/4a | 120 | .000 | 142 | .626 | 133 | .894 | 108 | .005 | 152 | .005 | 55 | .989 | 153 | .852 |
| B3LYP/4aC | 119 | .989 | 142 | .613 | 133 | .887 | 108 | .018 | 152 | .004 | 55 | .991 | 153 | .856 |
| MP2/3a | 120 | .681 | 143 | .399 | 135 | .270 | 107 | .970 | 151 | .858 | 56 | .284 | 154 | .166 |
| MP2/4a | 120 | .388 | 143 | .046 | 134 | .907 | 107 | .850 | 151 | .865 | 56 | .270 | 154 | .150 |
| MP2/5a | 120 | .313 | 142 | .962 | 134 | .815 | 107 | .817 | 151 | .868 | 56 | .264 | 154 | .142 |
| ae-MP2/3aC | 120 | .395 | 142 | .885 | 134 | .752 | 107 | .822 | 151 | .866 | 56 | .268 | 154 | .148 |
| ae-MP2/4aC | 120 | .140 | 142 | .612 | 134 | .496 | 107 | .689 | 151 | .865 | 56 | .270 | 154 | .139 |
| ae-MP2/5aC | 120 | .078 | 142 | .531 | 134 | .408 | 107 | .655 | 151 | .868 | 56 | .264 | 154 | .132 |
| MP3/3a | 119 | .628 | 142 | .810 | 134 | .383 | 107 | .698 | 151 | .934 | 56 | .133 | 153 | .478 |
| ae-MP3/3aC | 119 | .355 | 142 | .333 | 133 | .908 | 107 | .556 | 151 | .940 | 56 | .121 | 153 | .460 |
| CCSD(T)/3a | 120 | .684 | 143 | .735 | 135 | .308 | 108 | .155 | 151 | .921 | 56 | .158 | 153 | .739 |
| CCSD(T)/4a | 120 | .346 | 143 | .347 | 134 | .912 | 108 | .030 | 151 | .928 | 56 | .144 | 153 | .731 |
| ae-CCSD(T)/3aC | 120 | .404 | 143 | .267 | 134 | .832 | 108 | .010 | 151 | .929 | 56 | .142 | 153 | .724 |
| rs (c) | 121 | .2 (2) | 141 | .2 (3) | 130 | .2 (3) | 109 | .7 (3) | 54 | .9 (7) | 152 | .5 (5) | ||
| rI,ϵ(old)(d) | 120 | .29 (36) | 143 | .18 (46) | 134 | .90 (85) | 107 | .82 (31) | 151 | .89 (22) | 56 | .21 (45) | 153 | .91 (41) |
| rI,ϵ(old)(e) | 120 | .47 (30) | 142 | .88 (38) | 134 | .84 (38) | 107 | .88 (16) | 151 | .84 (12) | 56 | .31 (23) | 154 | .02 (22) |
| rI,ϵ(new)(f) | 120 | .44 (28) | 142 | .91 (35) | 134 | .73 (14) | 107 | .90 (9) | 151 | .88 (8) | 56 | .24 (16) | 153 | .95 (14) |
 (B3LYP)(g) |
120 | .04 (21) | 142 | .91 (17) | 134 | .532 (6) | 107 | .77 (4) | 151 | .92 (4) | 56 | .16 (7) | 153 | .74 (6) |
 (MP2)(g) |
120 | .05 (10) | 142 | .88 (8) | 134 | .480 (4) | 107 | .84 (2) | 151 | .93 (2) | 56 | .15 (3) | 153 | .73 (3) |
 (ae-MP2)(g) |
120 | .05 (12) | 142 | .87 (10) | 134 | .468 (4) | 107 | .85 (2) | 151 | .93 (2) | 56 | .14 (4) | 153 | .73 (3) |
Notes. All values from this work unless indicated otherwise. Numbers in parentheses are one standard deviation in units of the least significant figures. (a) Quantum-chemical calculations as detailed in Sect. 3; structural parameter determinations as described in Sect. 6. (b) Derived parameter in present calculations. (c)Benson et al. (1973); structural parameters derived from substitution coordinates; ∠(C1C2H) calculated from ∠(C2C3H) and ∠(C3C1C2). (d) This work; rotational parameters from Benson et al. (1973), but A(13C2) omitted; see also Sects. 6. (e)This work; rotational parameter derived as described in Sect. 5 using data from Benson et al. (1973) and Guillemin et al. (1990). (f) This work; rotational parameters from this work. (g)Quantum-chemical method in parentheses as detailed in Sect. 6; see also Table 4.
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