Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs

Journal of Physical Chemistry B

Volumn 116, Issue 28, 2012, Pages 8299-8311

  Quarti, Claudio ^a   Milani, Alberto ^a   Civalleri, Bartolomeo ^b   Orlando, Roberto ^b   Castiglioni, Chiara ^a  

^a POLITECNICO DI MILANO   (Italy)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDES; CALCULATIONS; CONFORMATIONS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; NYLON POLYMERS; RAYON; VAN DER WAALS FORCES;

AB INITIO CALCULATIONS; AB INITIO MODELING; COMPUTATIONAL TECHNIQUE; CONFORMATIONAL EFFECT; CRYSTALLINE POLYMORPHS; CRYSTALLINE STRUCTURE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISPERSION CORRECTION; EXPERIMENTAL DATA; INFINITE CHAINS; INFRARED SPECTRUM; IR SPECTRUM; NYLON-6; REAL SAMPLES; SOLID STATE CHEMISTRY; SPECTROSCOPIC PROPERTY; STRUCTURAL PARAMETER; VAN DER WAALS INTERACTIONS;

POLYMERS;

EID: 84864037510     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp303715v     Document Type: Article

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