Supporting Information
Noble Gas Inserted Fluoro(sulphido)boron (FNgBS, Ng = Ar, Kr, and Xe):
A Theoretical Prediction
Ayan Ghosh#, Sourav Dey§, Debashree Manna†, and Tapan K. Ghanty†,*
#
Laser and Plasma Technology Division, Beam Technology Development Group,
Bhabha Atomic Research Centre, Mumbai 400 085, INDIA.
§
Ramakrishna Mission Vidyamandira, Belur Math, West Bengal 711 202, INDIA.
†
Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre,
Mumbai 400 085, INDIA.
Table S1. B3LYP, MP2, and CCSD(T) Computed Optimized Structural Parametersa of the
Minima Structures of FNgBS (Ng = Ar, Kr, and Xe) Molecules by using B1, B2, and B3
Basis sets.
Geometrical
Parameters
R(F-Ng)
Methods
FArBS
B3LYP/B1
2.033
B3LYP/B3
2.032
MP2/B1
2.030
MP2/B3
2.018
CCSD(T)/B2
2.028
CCSD(T)/B3
2.028
B3LYP/B1
1.840
R(Ng-B)
B3LYP/B3
1.834
MP2/B1
1.807
MP2/B3
1.787
CCSD(T)/B2
1.806
CCSD(T)/B3
1.806
B3LYP/B1
1.592
R(B-S)
B3LYP/B3
1.594
MP2/B1
1.597
MP2/B3
1.600
CCSD(T)/B2
1.602
CCSD(T)/B3
1.602
a
Bond length R is in Å, and bond angle  in degree;
FKrBS
FXeBS
2.072
2.064
2.057
2.048
2.054
2.056
1.986
1.987
1.952
1.954
1.954
1.968
1.596
1.598
1.600
1.605
1.606
1.607
2.169
2.142
2.153
2.128
2.127
2.126
2.196
2.183
2.169
2.153
2.160
2.168
1.600
1.603
1.605
1.609
1.611
1.611
Page 1 of 7 Table S2. B3LYP, MP2, and CCSD(T) Computed Optimized Structural Parametersa of the
Transition State Structures of FNgBS (Ng = Ar, Kr, and Xe) Molecules by using B1, B2,
and B3 Basis sets.
Geometrical
Parameters
R(F-Ng)
Methods
FArBS FKrBS FXeBS
B3LYP/B1
2.232
B3LYP/B3
2.230
MP2/B1
2.249
MP2/B3
2.224
CCSD(T)/B2
2.228
CCSD(T)/B3
2.228
B3LYP/B1
1.729
R(Ng-B)
B3LYP/B3
1.723
MP2/B1
1.731
MP2/B3
1.717
CCSD(T)/B2
1.724
CCSD(T)/B3
1.724
B3LYP/B1
1.586
R(B-S)
B3LYP/B3
1.587
MP2/B1
1.589
MP2/B3
1.593
CCSD(T)/B2
1.595
CCSD(T)/B3
1.595
B3LYP/B1
102.9
 (F-Ng-B)
B3LYP/B3
103.8
MP2/B1
109.3
MP2/B3
109.5
CCSD(T)/B2
109.0
CCSD(T)/B3
109.0
B3LYP/B1
178.8
 (Ng-B-S)
B3LYP/B3
178.8
MP2/B1
179.4
MP2/B3
179.7
CCSD(T)/B2
179.4
CCSD(T)/B3
179.4
a
Bond length R is in Å, and bond angle  in degree.
2.297
2.296
2.309
2.295
2.293
2.299
1.863
1.867
1.855
1.858
1.857
1.865
1.589
1.591
1.592
1.597
1.598
1.599
98.5
97.3
103.3
101.0
101.6
100.9
179.8
179.6
179.6
179.8
179.7
179.9
2.360
2.353
2.362
2.345
2.332
2.350
2.061
2.056
2.054
2.044
2.048
2.053
1.595
1.597
1.599
1.602
1.605
1.605
98.6
95.0
100.2
96.8
99.5
97.3
178.3
177.6
179.9
179.4
179.3
179.4
Page 2 of 7 Table S3. Comparison between FNgBS and FNgBO at Their Minima State in terms of
Their Optimized Geometrical Parameters (Bond Length R is in Å, and Bond Angle  in
Degree) Calculating with the Same Basis set and Same Methods using B3LYP/B1, MP2/B1
and CCSD(T)/B2 Methods.
Geometrical
Methods
FArBS
FArBO
FKrBS
FKrBO
FXeBS
FXeBO
Minima
Minima
Minima
Minima
Minima
Minima
MP2/B1
2.030
1.991
2.057
2.026
2.153
2.128
B3LYP/B1
2.033
2.003
2.072
2.044
2.169
2.144
CCSD(T)/B2
2.028
1.989
2.054
2.023
2.127
2.103
MP2/B1
1.807
1.820
1.952
1.960
2.169
2.177
B3LYP/B1
1.840
1.857
1.986
2.000
2.196
2.211
CCSD(T)/B2
1.806
1.828
1.954
1.966
2.160
2.169
MP2/B1
1.597
1.210
1.600
1.212
1.605
1.214
B3LYP/B1
1.592
1.195
1.596
1.197
1.600
1.199
CCSD(T)/B2
1.602
1.207
1.606
1.209
1.611
1.212
MP2/B1
180.0
180.0
180.0
180.0
180.0
180.0
B3LYP/B1
180.0
180.0
180.0
180.0
180.0
180.0
CCSD(T)/B2
180.0
180.0
180.0
180.0
180.0
180.0
MP2/B1
180.0
180.0
180.0
180.0
180.0
180.0
B3LYP/B1
180.0
180.0
180.0
180.0
180.0
180.0
CCSD(T)/B2
180.0
180.0
180.0
180.0
180.0
180.0
Parameters
R(F-Ng)
R(Ng-B)
R(B-S)/
R(B-O)
 (F-Ng-B)
 (Ng-B-S)/
 (Ng-B-O)
Page 3 of 7 Table S4. Comparison between FNgBS and FNgBO (Ng = Ar, Kr, and Xe) at Their
Minima State in terms of Their Partial Mulliken Charges Calculated by MP2/B1
(B3LYP/B1) Methods.
Atom charge
q(F)
q(Ng)
q(B)
q(S)/q(O)
FArBS
FArBO
FKrBS
FKrBO
FXeBS
FXeBO
Min
Min
Min
Min
Min
Min
-0.698
-0.652
-0.679
-0.643
-0.607
-0.579
(-0.625)
(-0.585)
(-0.629)
(-0.596)
(-0.581)
(-0.552)
0.450
0.466
0.662
0.675
0.812
0.863
(0.425)
(0.451)
(0.651)
(0.673)
(0.783)
(0.830)
0.113
0.525
-0.186
0.096
-0.194
0.223
(0.148)
(0.473)
(-0.155)
(0.056)
(-0.109)
(0.214)
0.135
-0.339
0.204
-0.127
-0.011
-0.507
(0.053)
(-0.338)
(0.133)
(-0.133)
(-0.093)
(-0.492)
Table S5. Dipole Moments (in Debye) of the the FNgBS (Ng = Ar, Kr, and Xe) Molecules,
Calculated Using B3LYP, MP2, and ROHFa Methods with B1, B2 and B3 Basis sets.
a
Methods
FArBS
FKrBS
FXeBS
B3LYP/B1
6.575
5.469
4.429
B3LYP/B3
6.453
5.021
3.735
MP2/B1
7.727
6.188
4.920
MP2/B3
7.372
5.605
4.122
ROHF/B2
7.973
6.150
4.221
ROHF/B3
7.973
6.098
4.152
ROHF calculated dipole moment values at the corresponding CCSD(T) optimized
geometries.
Page 4 of 7 Table S6. Bond Critical Point Properties, i.e., BCP Electron Density (ρ), It’s Laplacian
(2ρ), and the Local Energy Density (Ed) of FNgBO (Ng = Ar, Kr, and Xe) Calculated
Using the MP2/B1 (B3LYP/B1) Methods.
Bond
FArBO
FKrBO
FXeBO
F-Ng
Ng-B
B-O
F-Ng
Ng-B
B-O
F-Ng
Ng-B
B-O
0.093
0.136
0.303
0.100
0.134
0.302
0.090
0.113
0.301
(ea0 )
(0.090)
(0.131)
(0.321)
(0.096)
(0.127)
(0.320)
(0.088)
(0.107)
(0.319)
 2ρ
0.361
-0.238
1.940
0.278
-0.275
1.896
0.143
-0.126
1.861
(ea0-5)
(0.349)
(-0.261)
(1.966)
(0.275)
(-0.201)
(1.926)
(0.151)
(-0.105)
(1.881)
Ed
-0.010
-0.135
-0.318
-0.026
-0.105
-0.316
-0.034
-0.060
-0.316
(au)
(-0.006)
(-0.111)
(-0.347)
(-0.019)
(-0.081)
(-0.345)
(-0.029)
(-0.052)
(-0.345)
G/ρ
1.075
0.559
2.650
0.960
0.269
2.616
0.778
0.259
2.598
(au)
(1.033)
(0.351)
(2.611)
(0.917)
(0.244)
(2.581)
(0.761)
(0.234)
(2.555)
ρ
-3
Page 5 of 7 Table S7. Comparison of Harmonic Vibrational Frequencies (in cm-1) between FNgBS and
FNgBO (Ng = Ar, Kr, and Xe) for Their Minima Calculating with the Same Basis set and
Same Methods using MP2/B1, B3LYP/B1 and CCSD(T)/B2 Methods.
Normal
mode
(symmetry)
F-Ng stretch
Ng-B stretch
B-S / B-O
stretch
F-Ng-B
benda
Ng-B-S /
Ng-B-O
benda
Methods
FArBS
FArBO
FKrBS
FKrBO
FXeBS
FXeBO
Minima
Minima
Minima
Minima
Minima
Minima
MP2/B1
458.1
482.0
430.1
454.7
430.8
450.1
B3LYP/B1
475.8
500.5
423.6
442.2
411.1
428.5
CCSD(T)/B2
461.7
484.1
436.9
459.9
439.6
457.5
MP2/B1
327.0
374.6
304.8
371.4
283.9
355.3
B3LYP/B1
289.4
340.0
280.0
342.8
264.9
329.5
CCSD(T)/B2
317.1
352.3
307.2
375.1
286.8
365.9
MP2/B1
1350.4
1941.9
1335.7
1933.3
1312.4
1918.9
B3LYP/B1
1319.8
2006.4
1311.6
1997.2
1295.8
1983.6
CCSD(T)/B2
1346.8
1965.5
1339.5
1964.2
1319.3
1949.6
MP2/B1
90.2
113.7
88.5
110.2
83.9
104.7
B3LYP/B1
84.3
108.8
81.6
104.1
76.5
97.3
CCSD(T)/B2
90.9
113.5
90.9
112.1
89.6
110.2
MP2/B1
341.3
397.9
336.1
390.8
304.6
354.6
B3LYP/B1
336.3
377.9
324.9
372.3
299.1
343.7
CCSD(T)/B2
340.8
387.8
336.1
383.5
317.5
361.5
a
For minima the modes are doubly degenerate.
Page 6 of 7 Table S8. MP2/B1 [B3LYP/B1] Calculated Values of the Harmonic Vibrational
frequencies (in cm-1) and Intrinsic Force Constants in the Parentheses (in Nm-1)
Corresponding to Individual Internal Coordinates of FNgBS and FNgBO (Ng = Ar, Kr,
and Xe).
Internal
FArBS
FArBO
FKrBS
FKrBO
FXeBS
FXeBO
F-Ng
439.2 (146.3)
470.9 (168.3)
428.2 (167.4)
453.2 (187.5)
430.7 (181.5)
450.2 (198.4)
stretch
[448.6] (152.6)
[466.1] (164.9)
[418.5] (159.9)
[435.4] (173.0)
[410.8] (165.0)
[428.3] (179.5)
Ng-B
624.6 (198.4)
582.9 (172.8)
586.4 (197.1)
573.9 (188.9)
551.8 (182.3)
549.2 (180.6)
stretch
[560.4] (159.7)
[546.2] (151.8)
[534.3] (163.8)
[523.9] (157.4)
[510.8] (156.2)
[501.9] (150.9)
B-S /B-O
1247.9 (751.4)
1892.6 (1376.2)
1238.9 (740.5)
1883.5 (1362.9)
1224.2 (723.0)
1872.6 (1347.4)
stretch
[1239.6] (741.4)
[1968.8] (1489.2)
[1231.8] (732.2)
[1959.1] (1474.6)
[1220.1] (718.4)
[1947.1] (1456.6)
F-Ng-B
229.6
253.7
221.0
232.1
205.1
209.5
bend
[235.5]
[255.4]
[216.7]
[239.5]
[197.5]
[219.2]
Ng-B-S/
268.2
300.5
268.2
309.2
240.3
289.3
Ng-B-O
[254.5]
[325.5]
[255.5]
[327.9]
[237.2]
[297.7]
coordinate
bend
Page 7 of 7