CNDO/2 force field and normal coordinate analysis of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole

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Abstract

The quadratic force field of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole has been calculated from CNDO/2 wavefunctions by the force field method. Empirical scaling factors have been applied to obtain frequency fit. Using four different scaling factors, the average deviation between the calculated and experimental frequencies is 18.4 cm-1 for 41 assigned normal modes. The results demonstrate that the CNDO/2 force field method is suitable even for the normal coordinate analysis of relatively large molecules.

Original languageEnglish
Pages (from-to)277-282
Number of pages6
JournalJournal of Molecular Structure
Volume56
Issue numberC
DOIs
Publication statusPublished - 1979

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Triazoles
Wave functions
field theory (physics)
Molecules
scaling
deviation
molecules

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "CNDO/2 force field and normal coordinate analysis of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole",
abstract = "The quadratic force field of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole has been calculated from CNDO/2 wavefunctions by the force field method. Empirical scaling factors have been applied to obtain frequency fit. Using four different scaling factors, the average deviation between the calculated and experimental frequencies is 18.4 cm-1 for 41 assigned normal modes. The results demonstrate that the CNDO/2 force field method is suitable even for the normal coordinate analysis of relatively large molecules.",
author = "A. Grofcsik and F. Billes and G. Fogarasi",
year = "1979",
doi = "10.1016/0022-2860(79)80164-7",
language = "English",
volume = "56",
pages = "277--282",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",
number = "C",

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T1 - CNDO/2 force field and normal coordinate analysis of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole

AU - Grofcsik, A.

AU - Billes, F.

AU - Fogarasi, G.

PY - 1979

Y1 - 1979

N2 - The quadratic force field of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole has been calculated from CNDO/2 wavefunctions by the force field method. Empirical scaling factors have been applied to obtain frequency fit. Using four different scaling factors, the average deviation between the calculated and experimental frequencies is 18.4 cm-1 for 41 assigned normal modes. The results demonstrate that the CNDO/2 force field method is suitable even for the normal coordinate analysis of relatively large molecules.

AB - The quadratic force field of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole has been calculated from CNDO/2 wavefunctions by the force field method. Empirical scaling factors have been applied to obtain frequency fit. Using four different scaling factors, the average deviation between the calculated and experimental frequencies is 18.4 cm-1 for 41 assigned normal modes. The results demonstrate that the CNDO/2 force field method is suitable even for the normal coordinate analysis of relatively large molecules.

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U2 - 10.1016/0022-2860(79)80164-7

DO - 10.1016/0022-2860(79)80164-7

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EP - 282

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - C

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