Characteristic Substituent Shift Model
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1. Utilização do modelo CCFDF na interpretação das intensidades fundamentais das moleculas X IND. 2 CY e sua aplicação na regra da soma / Use of the CCFDF model in the interpretation of the fundamental intensities of the X IND. 2 CY molecules and its application in characteristic substituent shift model
The QTAIM atomic charges and dipoles of X2CY (X = H, F, Cl; Y = O, S) molecules were determined from their optimized geometries. With these data the molecular dipole moments were calculated, showing good agreement with the experimental values in the literature and with the calculated values from the MP2/6-311++G (3d, 3p) wavefunction. The infrared fundamenta
Publicado em: 2008