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. Author manuscript; available in PMC: 2010 Oct 11.

Published in final edited form as: J Phys Chem B. 2008 May 8;112(18):5803–5812. doi: 10.1021/jp710136c

Table 5.

NBO calculated occupancies of selected molecular orbitals of methylene, amino, and carboxyl groups in neutral and zwitterionic gly conformers

			gly^neut		gly^±			gly^±-Water Complexes
			anti-gly^neut	gauche- gly^neut	eclipsed-gly^±	staggered- gly^±	twisted-gly^± ξ=60°	eclipsed-gly^± NH₃ H₂O	eclipsed-gly^± COO⁻ H₂O	eclipsed gly^± NH₃ H₂O, COO⁻ H₂O
MO Occupancy	σ	C-H4	1.964	1.963	1.978	1.976	1.985	1.978	1.978	1.978
	σ	C-H5	1.964	1.969	1.978	1.976	1.979	1.978	1.978	1.978
	σ^*	C-H4	0.0157	0.0139	0.0083	0.0096	0.0107	0.0094	0.0083	0.0084
	σ^*	C-H5	0.0157	0.0287	0.0083	0.0096	0.0096	0.0085	0.0083	0.0094
	LP N		1.950	1.958	N/A
	COO⁻	LP₂ O7	1.863	1.864	1.884	1.885	1.897	1.886	1.874	1.875
		LP₃ O9	N/A		1.631	1.616	1.613	1.629	1.825	1.612
		LP₂ O9	1.799	1.797	1.872	1.892	1.893	1.876	1.869	1.873
		BD CO7	1.996	1.996	1.996	1.996	1.988	1.996	1.832	1.993
	NH₃⁺	BD N-H2	N/A		1.994	1.993	1.993	1.994	1.994	1.993
		BD N-H8	N/A		1.993	1.994	1.994	1.993	1.993	1.993
		BD N-H10	N/A		1.994	1.994	1.993	1.993	1.994	1.994