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

Table 6

Topological parameters for optimized clusters at MP2/6-311++G(d,p).

Cluster	Bond	𝜌	∇^2	−𝐺𝐶	𝑉𝐶	−𝐺𝐶/𝑉𝐶	𝐻𝐶
S1	H4⋯H5	0.0128	0.0368	0.0078	0.0065	1.2107	−0.0014
S21	H2⋯H9	0.0121	0.0351	0.0074	0.0061	1.2212	−0.0014
	H3⋯H7	0.0119	0.0355	0.0074	0.0060	1.2240	−0.0014
S22	H1⋯H12	0.0128	0.0384	0.0081	0.0065	1.2359	−0.0015
	H2⋯H5	0.0081	0.0256	0.0053	0.0042	1.2572	−0.0011
S31	H1⋯H16	0.0127	0.0378	0.0079	0.0064	1.2333	−0.0015
	H3⋯H7	0.0082	0.0255	0.0053	0.0042	1.2585	−0.0011
	H4⋯H12	0.0111	0.0327	0.0069	0.0059	1.2326	−0.0013
S32	H2⋯H11	0.0073	0.0329	0.0045	0.0036	1.2609	−0.0009
	H4⋯H5	0.0126	0.0355	0.0076	0.0063	1.2051	−0.0013
	H3⋯H16	0.0147	0.0410	0.0089	0.0075	1.1837	−0.0014
S41	H1⋯H9	0.0109	0.0324	0.0068	0.0055	1.2337	−0.0013
	H2⋯H16	0.0111	0.0328	0.0069	0.0056	1.2317	−0.0013
	H3⋯H5	0.0121	0.0366	0.0076	0.0061	1.2481	−0.0015
	H4⋯H17	0.0083	0.0251	0.0052	0.0042	1.2514	−0.0011
S42	H1⋯H16	0.0115	0.0335	0.0071	0.0058	1.2249	−0.0013
	H3⋯H5	0.0120	0.0360	0.0075	0.0060	1.2494	−0.0015
	H4⋯H9	0.0081	0.0257	0.0053	0.0042	1.2649	−0.0011
	H4⋯H17	0.0106	0.0314	0.0066	0.0053	1.2341	−0.0013
S43	H2⋯H12	0.0071	0.0222	0.0046	0.0037	1.2549	−0.0009
	H3⋯H18	0.0077	0.0235	0.0049	0.0038	1.2634	−0.0010
	H4⋯H7	0.0121	0.0368	0.0077	0.0062	1.2422	−0.0015
	H4⋯H14	0.0126	0.0377	0.0079	0.0064	1.2347	−0.0015