Electronic Structure Comparison between Pyrimorph and Its Phenyl Analog

  title={Electronic Structure Comparison between Pyrimorph and Its Phenyl Analog},
  author={Lu Huizhe and Feng Zhen-Gao and Liming Chang and Yuan Huizhu and Qin Zhao-hai},
  journal={Acta Physico-chimica Sinica},
: Pyrimorphanditsphenylanalogwerepreparedbychemicalsynthesisandtheirfungicidalactivitieswere testedagainst P.infestans and P.capsici. Weanalyzedthestructureofpyrimorphby X 鄄 raydiffractionmethod.Furthermore, thestructureofpyrimorphanditsphenylanalogwereoptimizedbydensityfunctionaltheoryusingthe 6 鄄 31G(2 df , 2 pd ) basisset.Basedonthecalculatedfrontiermolecularorbitals,Mullikencharges,naturalbondorbital(NBO)analysisand surfaceelectrostaticpotential,thestructure-activityrelationships(SARs… 
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