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Table 1
Designation of, and formulæ for, the major eRCN bulk material structural groups.
Carbon atom | Bonding | Atomic | Atomic fraction | |
hybridisation | structure | fraction | expression | Notes |
|
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Atoms | ||||
H | — | XH | = XH | |
sp2 C | — | Xs p2 | = Xsp2 | |
sp3 C | — | Xs p3 | = Xsp3 | |
Aromatic C-H bonds | ||||
s p2 | CH aromatic |
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= η mar fXsp2 | η = XH/(1 − XH), the [H]/[C] atom ratio |
mar = (aromatic cluster coord. no.)/(no. of C atoms) | ||||
Olefinic and aliphatic C-H bonds – for XH ≤ 0.5 | ||||
s p2 | CH olefinic |
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= u η (1 − f)Xsp2 | u = { 1 + ((1 − mar)/ [(1 − XH)/(fXsp2) − 1] ) } a |
s p2 | CH2 olefinic |
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= 0 | |
s p3 | CH aliphatic |
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= u η Xsp3 | |
s p3 | CH2 aliphatic |
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= 0 | |
s p3 | CH3 aliphatic |
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= 0 | |
Olefinic and aliphatic C-H bonds – for XH > 0.5 | ||||
s p2 | CH olefinic |
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= u (2 − η) (1 − f) Xsp2 | |
s p2 | CH2 olefinic |
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= 2 u (η − 1) (1 − f) Xsp2 | |
s p3 | CH aliphatic |
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= u (2 − η) Xsp3/(1 + φ) | φ = 30(XH − 0.5)2 |
s p3 | CH2 aliphatic |
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= 2 u (η − 1) Xsp3/(1 + φ) | |
s p3 | CH3 aliphatic |
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= 3 u φ Xsp3 /(1 + φ) | (1 + φ) re-normalises for CH3 |
C-C bondsb | ||||
s p2 | C ≃ C aromatic | XC ≃ C | = ![]() |
f = 0.5ex/(1 + ex) |
s p2 | C=C olefinic | XC = C | = ![]() |
x = (XH − X0)/δ , X0 = 0.35, δ = 0.085 |
s p3 | C−C aliphatic | XC−C | = Xsp3/Xbond |
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