Computed Spin-Spin Coupling Constants ( 1J x-y) in Molecules H mX-YH n for X and Y = 13C, 15N, and 31P: Comparisons with Experiment and Insights into the Signs of 1J x-y

Journal of Physical Chemistry A

Volumn 108, Issue 16, 2004, Pages 3662-3667

  Del Bene, Janet E ^a,b   Elguero, José ^c   Alkorta, Ibon ^c  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b UNIVERSITY OF FLORIDA   (United States)

^c INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

FERMI-CONTACT (FC); PARAMAGNETIC SPIN-ORBIT (PSO); SPIN-SPIN COUPLING CONSTANTS;

APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTATIONAL METHODS; MAGNETIC MOMENTS; MATHEMATICAL MODELS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RELIABILITY;

MOLECULAR DYNAMICS;

EID: 2342512840     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0400871     Document Type: Article

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