Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in 𝐁𝐇_𝟒(𝐍𝐇_𝟑)_𝑛⁻ Clusters

Table 3

Bond lengths (Å) of hydrogen bonded clusters at B3LYP/6-311++G(d,p) level.

	H⋯H	B–H1	B–H2	B–H3	B–H4
BH4^−	—	1.238	1.238	1.238	1.238
S1	1.991	1.236	1.236	1.233	1.240
S21	2.008, 2.011	1.234	1.235	1.235	1.234
S22	2.012, 2.012	1.238	1.235	1.231	1.234
S31	1.984, 2.015, 2.187	1.229	1.237	1.230	1.236
S32	2.051, 2.029, 2.031	1.233	1.233	1.233	1.233
S41	2.027, 2.155, 2.173, 2.283	1.232	2.231	2.232	2.232
S42	2.016, 2.110, 2.116, 2.327	1.232	1.232	1.231	1.232
S43	2.654, 2.246, 2.176, 2.172	1.234	1.231	1.228	1.235