TY - JOUR
T1 - Determining symmetry changes during a chemical reaction
T2 - The case of diazene isomerization
AU - Tuvi-Arad, Inbal
AU - Avnir, David
PY - 2010
Y1 - 2010
N2 - Analysis of reaction paths in terms of the Continuous Symmetry Measure (CSM) provides an alternative way to analyze the geometrical changes that take place during a reaction. Unique symmetry-profiles, describing the symmetry changes along the internal reaction coordinate were calculated for the cis-trans isomerization reaction of N2H2 and for its halogeno derivatives. A "symmetry transition point" is identified at the extremum point along the symmetry-profiles. At this point, the deviation of the molecule from the rotational symmetry of the reactant is the same as its deviation from the rotational symmetry of the product. In a second application we show that the CSM can be used as an alternative reaction coordinate. Calculations at the MP2 and DFT levels result in similar symmetry profiles.
AB - Analysis of reaction paths in terms of the Continuous Symmetry Measure (CSM) provides an alternative way to analyze the geometrical changes that take place during a reaction. Unique symmetry-profiles, describing the symmetry changes along the internal reaction coordinate were calculated for the cis-trans isomerization reaction of N2H2 and for its halogeno derivatives. A "symmetry transition point" is identified at the extremum point along the symmetry-profiles. At this point, the deviation of the molecule from the rotational symmetry of the reactant is the same as its deviation from the rotational symmetry of the product. In a second application we show that the CSM can be used as an alternative reaction coordinate. Calculations at the MP2 and DFT levels result in similar symmetry profiles.
KW - Continuous symmetry measure
KW - Diazene
KW - IRC
KW - Reaction path
UR - http://www.scopus.com/inward/record.url?scp=77952323362&partnerID=8YFLogxK
U2 - 10.1007/s10910-009-9653-y
DO - 10.1007/s10910-009-9653-y
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AN - SCOPUS:77952323362
SN - 0259-9791
VL - 47
SP - 1274
EP - 1286
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
IS - 4
ER -