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- W2007502237 abstract "A theoretical study of the C3Cl2 and C3Cl2+ systems has been carried out. Predictions have been made for some of the molecular properties (geometries, dipole moments, and harmonic vibrational frequencies), which could help in their possible experimental detection. The nature of bonding in these isomers has been characterized by using Bader's topological analysis of the electronic charge density. According to our calculations, the lowest-lying C3Cl2 species is singlet dichlorocyclopropenylidene, with the singlet dichlorovinylidenecarbene and singlet and triplet dichloropropargylene lying about 13.3, 19.0 and 20.0 kcal/mol, respectively, higher in energy. In the case of C3Cl2+ isomers the global ground state is predicted to be an open-chain structure obtained from ionization of dichloropropargylene, but the cyclic isomer derived from dichlorocyclopropenylidene lies 10.1 kcal/mol higher in energy. It seems that both isomers could be accessible to experimental detection. Hemos realizado un estudio teórico de los sistemas C3Cl2 y C3Cl2+. Han sido determinadas diferentes propiedades moleculares (geometrı́as, momentos dipolares y frecuencias armónicas de vibración) que pueden ser útiles a la hora de detectar estos compuestos experimentalmente. La naturaleza del enlace de los diferentes isómeros se ha caracterizado realizando un análisis topológico de Bader de la densidad electrónica de carga. De acuerdo con nuestros cálculos, el isómero más estable del sistema C3Cl2 es el singlete diclorociclopropenilidene, con el singlete diclorobinilidencarbeno y singlete y triplete del dicloropropargileno situados a 13.3, 19.0 y 20.0 kcal/mol, respectivamente. Para el sistema C3Cl2+ se predice como mı́nimo global una estructura de cadena abierta obtenida por ionización del dicloropropargileno, pero el isómero cı́clico derivado del dicloropropenilideno está situado a 10.1 kcal/mol. De acuerdo con esta diferencia de energı́a, ambos isómeros podrı́an ser detectados experimentalmente." @default.
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- W2007502237 date "2003-02-01" @default.
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- W2007502237 title "Structures and stabilities of C3Cl2 and C3Cl2+ isomers: a theoretical study" @default.
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- W2007502237 doi "https://doi.org/10.1016/s0166-1280(02)00534-1" @default.
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