Table 3: bonds
length of free B2H4 and their variation during
intermolecular interactions at
MP2/aug-cc-pVDZ. Distances are in Å.
|
B2H4 |
B2H4-H2O |
B2H4-CH3OH |
B2H4-NH3 |
B2H4-NH2Me |
B2H4-NHMe2 |
B2H4-NMe3 |
Bond |
d |
Δd |
Δd |
Δd |
Δd |
Δd |
Δd |
B1-H5 B4-H6 B1-B4 B1-H2 B1-H3 B4-H2 B4-H3 O-H N….H H…B1 H…B4 |
1.1827 1.1828 1.4908 1.3586 1.3587 1.3593 1.3592 0.9658 |
-0.0009 -0.0009 0.0015 -0.0033 -0.0028 -0.0039 -0.0033 0.0061 - 2.4771 2.4764 |
-0.0010 -0.0009 0.0015 -0.0024 -0.0018 -0.0041 -0.0053 0.0061 - 2.4701 2.4630 |
0.0004 0.0003 -0.0024 -0.0046 -0.0023 -0.0055 -0.0028 2.6196 |
0.0004 0.0000 -0.0015 -0.0077 -0.0069 +0.0024 -0.0028 2.6187 |
0.0004 0.0004 -0.0020 -0.0029 -0.0035 -0.0036 -0.0040 2.5206 |
0.0004 0.0004 -0.0020 -0.0028 -0.0040 -0.0035 -0.0044 2.4997 |