Table 6
Theoretical and literature experimental B-O distances (Å) in crystallographically observed Polyborate Ions
Species
X-ray
HF
B3LYP
MP2
6-31G* 6-31+G* 6-311+G* 6-31G* 6-31+G* 6-311+G* 6-31G* 6-31+G* 6-311+G*
B
2 O
5
4−
D
2d [57]
1.340
1.376
1.386
1.384
1.39
1.399
1.39
1.398
1.415
1.407
1.454
1.485
1.438
1.442
21.526
1.440
51.445
1.528
1.443
1.445
B
2 O(OH)
6
2−
C
2v #1 [103] 1.42,1.46, 1.431
1.431
1.429
1.444
1.445
1.443
1.447
1.449
1.443
1.54,1.56
1.448
1.449
1.448
1.461
1.464
1.462
1.466
1.469
1.463
1.569
1.565
1.565
1.579
1.576
1.578
1.574
1.568
1.563
B
3 O
6
3−
D
3h [8]
1.280
1.305
1.314
1.311
1.320
1.332
1.328
1.326
1.342
1.335
1.433
1.421
1.417
1.416
1.440
1.433
1.433
1.445
1.440
1.435
B
3 O
5 (OH)
2
3−
C
2 #1
[7]
1.326
1.307
1.318
1.315
1.320
1.335
1.331
1.327
1.345
1.339
1.39
1.417
1.410
1.409
1.439
1.427
1.426
1.443
1.432
1.427
1.42
1.422
1.419
1.418
1.440
1.435
1.434
1.446
1.442
1.437
1.47
1.446
1.447
1.446
1.461
1.461
1.460
1.467
1.468
1.463
1.488
1.528
1.523
1.522
1.544
1.541
1.541
1.542
1.539
1.532
B
3 O
4 (OH)
4
3−
C
2v [6]
1.340
1.309
1.323
1.319
1.322
1.340
1.336
1.329
1.351
1.344
1.397
1.418
1.411
1.410
1.438
1.428
1.427
1.442
1.433
1.428
1.445
1.441
1.438
1.438
1.455
1.450
1.449
1.459
1.455
1.452
1.487
1.447
1.453
1.453
1.458
1.468
1.468
1.465
1.477
1.470
1.493
1.528
1.523
1.523
1.546
1.541
1.541
1.543
1.540
1.533
B
3 O
3 (OH)
4
−
C
2 #3
[30]
1.344
1.327
1.329
1.326
1.341
1.343
1.341
1.326
1.350
1.344
1.362
1.373
1.373
1.371
1.388
1.388
1.386
1.393
1.394
1.389
1.396
1.381
1.380
1.377
1.396
1.396
1.393
1.400
1.400
1.394
1.452
1.452
1.454
1.452
1.464
1.468
1.466
1.466
1.471
1.464
1.503
1.484
1.482
1.483
1.498
1.496
1.497
1.500
1.499
1.495
(continued)
136
C. C. Pye