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Cover Image, Volume 118, Issue 14
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25701
Subject(s) - cover (algebra) , hydrogen bond , intermolecular force , van der waals force , molecular dynamics , polymer science , chemistry , volume (thermodynamics) , crystallography , physics , computational chemistry , thermodynamics , molecule , quantum mechanics , engineering , mechanical engineering
The proton dynamics of hydrogen bonds (HBs) in the α and γ forms of Nylon 6 are investigated by Born–Oppenheimer molecular dynamics (BOMD). The results reported in article e25595 by Mateusz Z . Brela and colleagues show differences in the dynamic effects of inter‐chain HB interactions between the α form and the γ form of Nylon 6. Analysis of the time course of the geometrical parameters of HBs along the BOMD simulations shows that HBs are dynamically favored in the γ form of Nylon. The neighboring molecular chains are connected by N—H… O=C intermolecular hydrogen bonds, and the hydrogen bonded sheets are stacked by van der Waals interactions. (DOI: 10.1002/qua.25595 )