caa a22 4500 605511160 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2781-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2781-3 An insight into hydration structure of sodium glycinate from ab initio quantum chemical study [Elektronische Daten] [Dong Chen, Zhichao Wei, Bo Liu] The hydration structure of sodium glycinate (Na+GL−) is probed by the Monte-Carlo multiple minimum (MCMM) method combined with quantum mechanical (QM) calculations at the MP2/6-311++G(d,p) level. In the gas phase, the energy of [Na+GL−]β is more than 30 kJ mol−1 higher than [Na+GL−]α. With higher degrees of hydration, our results indicate that the most stable conformers of [Na+GL−]∙(H2O)8 were derived from [Na+GL−]β instead of [Na+GL−]α. The stable conformers determined by the conductor-like polarizable continuum model (CPCM) also show that [Na+GL−]β is more stable than [Na+GL−]α in the liquid phase. By analyzing the hydration process, water water hydrogen bonding interaction will be more preferable than ion water interaction as the number of water molecules increases. According to the electronic density at the bond critical point on the Na-X bonds (X = O1, O2, N) in the low-energy conformers, Na+GL− will be dissociated as Na+ and GL− in the bulk water, which is not predicted by the CPCM model. The structure features and the charge redistribution of Na+GL− will provide a physical explanation for the weakening Na-O1 interaction. Graphical Abstract Hydration structure of sodium glycinate from ab initio quantum chemical study Springer-Verlag Berlin Heidelberg, 2015 CPCM model nationallicence Hybrid MCMM/QM method nationallicence Hydration structure nationallicence Micro-hydration process nationallicence Chen Dong Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004, Kaifeng, China aut Wei Zhichao Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004, Kaifeng, China aut Liu Bo Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004, Kaifeng, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-9 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2781-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2781-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chen Dong Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004, Kaifeng, China aut NATIONALLICENCE 700 1- Wei Zhichao Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004, Kaifeng, China aut NATIONALLICENCE 700 1- Liu Bo Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004, Kaifeng, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-9 1610-2940 21:9<1 2015 21 894