B20O30分子坐标.docx
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B20O30分子坐标.docx
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B20O30分子坐标
Supplementaryinformation
DFTinvestigationofendohedralboronoxidenanocapsules:
EncapsulationofHe,Ne,Ar,H,N,andClatoms
HosseinA.Dabbagh*,MehdiZamani,HosseinFarrokhpour*
DepartmentofChemistry,IsfahanUniversityofTechnology,Isfahan84156-83111,Iran
TablesPage
S1CalculatedrelativeenergyofB20O30nanocapsules(kcal/mol)byplacingthedopantatoms(He,Ne,Ar,H,NandCl)inthedifferentdistancesfromthecenterofcapsuleatB3LYP/6-31G(d,p)leveloftheory.TheB-Obondsarestronglypolarandtheycanformcovalentbondswithdopantsat≤2.0ÅdistancesbetweendopantandoutershellofB20O30capsule……………………………………………..…………………………….….…..........3
S2SelectedimportantintermolecularorbitalinteractionsandsecondorderdelocalizationenergiesE
(2)betweendopantatomsandB20O30capsulecalculatedatB3LYP/6-31G(d,p)leveloftheory...................................................................................................................……4
FigurePage
S1Top:
theB-ObondhybridizationofpureB20O30andX@B20O30(X=He,Ne,Ar)nanocapsules.TheB-Obondsareσ,butthestrongLP2O→LP*BhyperconjugativeinteractionsreducestheB-Obondslengthto1.367Å.bottom:
TheB-ObondhybridizationofX@B20O30(X=H,N,Cl)nanocapsules.TheB-OπbondsareformedbyoverlapofLP*BandLP2Oorbitals....................................................................................................……….….5
S2Partialmolecularorbitaldiagramofspherical(left)andpyramidical(right)N@B20O30nanocapsulescalculatedatCAM-B3LYP/6-31++G(d,p)leveloftheory……………………6
S3HOMOandLUMOelectroniccontoursofCl@B20O30(Cl–@B20O30●+),B20O30●+andCl–@B20O30nanocapsulescalculatedatCAM-B3LYP/6-31G(d,p)leveloftheory....…………7
TableS1
CalculatedrelativeenergyofB20O30nanocapsules(kcal/mol)byplacingthedopantatoms(He,Ne,Ar,H,NandCl)inthedifferentdistancesfromthecenterofcapsuleatB3LYP/6-31G(d,p)leveloftheory.TheB-Obondsarestronglypolarandtheycanformcovalentbondswithdopantsat≤2.0ÅdistancebetweendopantandoutershellofB20O30capsule.
Structure
DistancebetweendopantandoutershellofB20O30buckyball
3.8Å
3.0Å
2.5Å
2.0Å
1.5Å
He@B20O30
Ne@B20O30
Ar@B20O30
H@B20O30
N@B20O30
Cl@B20O30
0.00
0.00
0.00
0.00
0.00
0.00
0.91
0.56
7.80
0.70
1.56
7.68
3.53
6.60
33.96
2.74
7.65
33.61
17.17
38.46
128.76
7.43
30.99
95.89
80.75
206.62
438.16
25.85
132.14
296.82
TableS2
SelectedimportantintermolecularorbitalinteractionsandsecondorderdelocalizationenergiesE
(2)betweendopantatomsandB20O30capsulecalculatedatB3LYP/6-31G(d,p)leveloftheory.
Structure
Interaction
E
(2)(kcal/mol)
He@B20O30
Ne@B20O30
Ar@B20O30
H@B20O30
N@B20O30
Cl@B20O30
LPHe→LP*B
LP1Ne→LP*B
LP2Ne→LP*B
LP2Ne→RY*B
LP3Ne→LP*B
LP3Ne→RY*B
LP4Ne→LP*B
LP4Ne→RY*B
LP1Ar→LP*B
LP2Ar→LP*B
LP2Ar→σ*B-O
LP3Ar→LP*B
LP3Ar→σ*B-O
LP4Ar→LP*B
LP4Ar→σ*B-O
LPH→π*B-O
LP1N→π*B-O
LP2N→π*B-O
LP3N→π*B-O
LP4N→π*B-O
LP1Cl→LP*B
LP1Cl→π*B-O
LP2Cl→π*B-O
LP2Cl→σ*B-O
LP3Cl→LP*B
LP3Cl→π*B-O
LP3Cl→σ*B-O
LP4Cl→LP*B
LP4Cl→π*B-O
LP4Cl→σ*B-O
0.07-0.09
0.05
0.05-0.15
0.07-0.11
0.07-0.18
0.05-0.13
0.09-0.12
0.06-0.10
0.16
0.08-0.59
0.05
0.07-0.56
0.05
0.06-0.69
0.05
0.36
0.07-0.08
0.03-0.44
0.03-0.45
0.03-0.50
0.15
0.15
0.84-0.90
0.04
0.15
0.83-0.91
0.03
0.93
0.34
0.05
Fig.S1.Top:
theB-ObondhybridizationofpureB20O30andX@B20O30(X=He,Ne,Ar)nanocapsules.TheB-Obondsareσ,butthestrongLP2O→LP*BhyperconjugativeinteractionsreducestheB-Obondslengthto1.367Å.bottom:
TheB-ObondhybridizationofX@B20O30(X=H,N,Cl)nanocapsules.TheB-OπbondsareformedbyoverlapofLP*BandLP2Oorbitals.
Fig.S2.Partialmolecularorbitaldiagramofspherical(left)andpyramidical(right)N@B20O30nanocapsulescalculatedatCAM-B3LYP/6-31++G(d,p)leveloftheory.
Fig.S3.HOMOandLUMOelectroniccontoursofCl@B20O30(Cl–@B20O30●+),B20O30●+andCl–@B20O30nanocapsulescalculatedatCAM-B3LYP/6-31G(d,p)leveloftheory.
CartesiancoordinatesofsphericalandpyramidicalB20O30calculatedbyB3LYP/6-31++g(d,p)
Ih
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C1
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Ci
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