Hydrogen bonding and solvatochromatic shift of the lowest1(n, π*) excitation of s-tetrazine in its hydrated clusters and dilute solutions

Journal of Computational Chemistry

Volumn 25, Issue 12, 2004, Pages 1487-1495

  Xie, Daiqian ^a   Zeng, Jun ^b,c  

^a NANJING UNIVERSITY   (China)

^b LA TROBE UNIVERSITY   (Australia)

^c Cytopia Ltd   (Australia)

Author keywords

Hydrogen bonding; Molecular simulation; S tetrazine; Solvent effect; Solvent shift

Indexed keywords

COMPUTER SIMULATION; DERIVATIVES; HYDRATION; MOLECULAR DYNAMICS; NITROGEN; POLARIZATION; QUANTUM THEORY; SOLUTIONS; SOLVENTS; SPECTRUM ANALYSIS; THERMAL EFFECTS; WATER;

HYDROGEN BONDING; MOLECULAR SIMULATION; S-TETRAZINE; SOLVENT EFFECT; SOLVENT SHIFT;

HYDROGEN BONDS;

EID: 4043050175     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20074     Document Type: Article

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