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Journal of Molecular Structure: THEOCHEM(4)
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scopus(7)
Ab initia MO calculation in terms of localized orbitals of the <sup>14</sup>N electric field gradient in nitriles
ArticleAbstract: The contributions of each localized orbital of the CN group and of the molecular remainder to the NPalabras claves:Autores:Gomperts R., Murgich J., Saavedra J., Urdaneta C., Yosslen R. ArayFuentes:scopusAb initio study of the molecular electrostatic potential of monocyclic and bicyclic azines
ArticleAbstract: An ab initio SCP MO study of the molecular electrostatic potential was performed on a series of monoPalabras claves:Autores:Hinchliffe A., Murgich J., Soscun M H., Yosslen R. ArayFuentes:scopusAb-initio MO study of electronic substituent effects in nitriles
ArticleAbstract: Ab-initio MO calculations using a 4-31G basis were performed for R-CNs with R = H, Cl, CCH, CN, NO,Palabras claves:Autores:Gomperts R., Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopusForce field for in-plane vibrations of tetracyanoquinodimethane (TCNQ)
ArticleAbstract: The force field for the in-plane vibrations of TCNQ and TCNQ-d4, has been calculated by the iterativPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusNucleophilic attack on the cyano group: a description in terms of the laplacian of the molecular charge density
ArticleAbstract: Nucleophilic attack towards the C atom of the CN group in CH3CN, NH2CN and FCN is analyzed on the baPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusMO ab initio MCSCF calculation of the charge topology in the H abstraction from CH<inf>4</inf> by MgO and LiO molecules
ArticleAbstract: MCSCF-CAS and SCF ab initio calculations were carried out for the abstraction of H from CH4 by MgO aPalabras claves:Autores:Murgich J., Rodríguez J.A., Ruette F., Yosslen R. ArayFuentes:scopusValence shell charge topology, atomic graphs, and electric field gradients in one- to four-bonded nitrogen atoms
ArticleAbstract: The atomic graph containing the extremes of the Laplacian of the charge distribution -∇2ρ(r) of thePalabras claves:Autores:Casilimas J., Murgich J., Yosslen R. ArayFuentes:scopus