An investigation of hydrogen-bonding effects on the nitrogen and hydrogen electric field gradient and chemical shielding tensors in the 9-methyladenine real crystalline structure: A density functional theory study

Journal of Physical Chemistry A

Volumn 110, Issue 14, 2006, Pages 4833-4838

  Mirzaei, Mahmoud ^a   Hadipour, Nasser L ^a  

^a TARBIAT MODARES UNIVERSITY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC FIELD EFFECTS; HYDROGEN; HYDROGEN BONDS; NITROGEN; PROBABILITY DENSITY FUNCTION; TENSORS;

ASYMMETRY PARAMETERS; CHEMICAL SHIELDING ISOTROPY; COUPLING CONSTANTS; H-BONDING INTERACTIONS;

CRYSTAL STRUCTURE;

9 METHYLADENINE; 9-METHYLADENINE; ADENINE; DRUG DERIVATIVE; HYDROGEN; NITROGEN;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; CRYSTALLIZATION; ELECTROCHEMISTRY; HYDROGEN BOND; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

ADENINE; ALGORITHMS; COMPUTER SIMULATION; CRYSTALLIZATION; ELECTROCHEMISTRY; HYDROGEN; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROGEN; QUANTUM THEORY;

EID: 33646241540     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0600920     Document Type: Article

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