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