Identification of protonation state by XPS, solid-state NMR, and DFT: Characterization of the nature of a new theophylline complex by experimental and computational methods

Journal of Physical Chemistry B

Volumn 114, Issue 44, 2010, Pages 13961-13969

  Stevens, Joanna S ^a   Byard, Stephen J ^b   Muryn, Christopher A ^c   Schroeder, Sven L M ^a,c  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b Sanofi Synthelabo Inc   (United Kingdom)

^c UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; FUNCTIONAL GROUPS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTONATION; RESONANCE;

5-SULFOSALICYLIC ACID; ACID-BASE COMPLEX; CO-CRYSTALS; CONVENTIONAL METHODS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIHYDRATES; LOW-FREQUENCY SHIFT; NITROGEN FUNCTIONAL GROUPS; PROTONATION STATE; SOLID STATE NMR; SOLID STATE NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; XPS;

X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 78149276575     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp106465u     Document Type: Article

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