C(2) atom environment in structure of C6D6

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The environment of any atom in crystal structure can be determined by using VDPs. The VDP faces correspond to contacts with the neighboring atoms which actually interact with the VDP central atom.

This is a fragment of hexadeuterobenzene structure C6D6 {BENZEN06} [1] and VDP of C(2) atom. The central atom and atoms formed of VDP faces are marked. One can describe strengths of interatomic contacts using VDP characteristics.

VDP characteristics of C(2) atom in C6D6 structure [1]
Rsd=1.182 A; VVDP=6.9 A3; G3=0.097
N
Àòîì
r, A
SA, %
RC

1
2
3
#4
#5
6
7
#8
#9
#10
#11
D(2)
C(1)
C(3)
D(3)
D(1)
D(2)
D(2)
D(1)
D(3)
D(1)
D(3)
1.087
1.397
1.397
2.152
2.159
3.031
3.055
3.103
3.303
3.441
3.480
32.59
27.18
27.39
0.04
0.08
4.55
4.54
1.56
1.19
0.69
0.18

1
1
1
2
2
0
0
0
0
0
0

# Indirect neighbour.

Reference

1. Jeffrey G.A., Ruble J.R., Mcmullan R.K., Pople J.A. // Proc. R. Soc. London, Ser.A. 1987. V.414. P.47.

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