Spin-spin coupling across intramolecular N-H+-N hydrogen bonds in models for proton sponges: An ab initio investigation

Magnetic Resonance in Chemistry

Volumn 46, Issue 5, 2008, Pages 457-463

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

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

EOM CCSD; N N and N H spin spin coupling; Proton sponges

Indexed keywords

EXCITED STATES; GROUND STATE;

AB INITIO CALCULATIONS; AB INITIO INVESTIGATION; CCSD; COUPLING CONSTANTS; EOM-CCSD; INTRAMOLECULAR HYDROGEN BOND; N-N AND N-H SPIN-SPIN COUPLING; PROTON SPONGE; SPIN-SPIN COUPLINGS; STRUCTURE CONSTANTS;

HYDROGEN BONDS;

HYDROGEN; NITROGEN; PROTON;

ABSORPTION; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; HYDROGEN BOND; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SPIN LABELING;

ABSORPTION; COMPUTER SIMULATION; HYDROGEN; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROGEN; PROTONS; SPIN LABELS;

EID: 43749086452     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2199     Document Type: Article

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