Structure and stability of ammonium-sulfate and guanidium-sulfate complex

De Cai Fang, P. Fabian, Zoltan Szekely, Xiao Yuan Fu, Ting Hua Tang, I. Csizmadia

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Ab initio (HF/6-31G** and B3LYP/6-31 + + G**) methods have been used to study the stability and structure of complexes between CH3SO-3 and CH3NH3+ or C(NH2)+3. Results show that no hydrogen jump is involved in the complex formations, which is different from previous work studying complexes between CH3COO- and CH3NH+3. In addition, we have studied complexes between CH3SO-3 and HC(NH2)+3 or +H3NC(NH2)3, all of which have a cage structure.

Original languageEnglish
Pages (from-to)161-170
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume430
Issue number1-3
Publication statusPublished - Apr 14 1998

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ammonium sulfates
Ammonium Sulfate
Sulfates
Hydrogen
sulfates
hydrogen

Keywords

  • Ab initio computations
  • Arginine and lysine side chain models
  • Binding R-SO to bio-molecules
  • Salt bridge and H-bonded complexes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Fang, D. C., Fabian, P., Szekely, Z., Fu, X. Y., Tang, T. H., & Csizmadia, I. (1998). Structure and stability of ammonium-sulfate and guanidium-sulfate complex. Journal of Molecular Structure: THEOCHEM, 430(1-3), 161-170.

Structure and stability of ammonium-sulfate and guanidium-sulfate complex. / Fang, De Cai; Fabian, P.; Szekely, Zoltan; Fu, Xiao Yuan; Tang, Ting Hua; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 430, No. 1-3, 14.04.1998, p. 161-170.

Research output: Contribution to journalArticle

Fang, DC, Fabian, P, Szekely, Z, Fu, XY, Tang, TH & Csizmadia, I 1998, 'Structure and stability of ammonium-sulfate and guanidium-sulfate complex', Journal of Molecular Structure: THEOCHEM, vol. 430, no. 1-3, pp. 161-170.
Fang, De Cai ; Fabian, P. ; Szekely, Zoltan ; Fu, Xiao Yuan ; Tang, Ting Hua ; Csizmadia, I. / Structure and stability of ammonium-sulfate and guanidium-sulfate complex. In: Journal of Molecular Structure: THEOCHEM. 1998 ; Vol. 430, No. 1-3. pp. 161-170.
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