Study of the Isomers of Isoelectronic C-4, (C3B)(-), and (C3N)(+): Rearrangements through Cyclic Isomers

Study of the Isomers of Isoelectronic C-4, (C3B)(-), and (C3N)(+): Rearrangements through Cyclic Isomers

Optimized structures of the isoelectronic cumulenes (CCCB)(-), CCCC, and (CCCN)(+) and of their isomers formed by rearrangement have been calculated at the B3LYP/6-311+ G(3df) level of theory with relative energies and electronic states determined at the CCSD(T)/aug-cc-pVTZ level of theory. The grou...

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Bibliographic Details
Main Authors: Wang, Tianfang, Buntine, Mark, Bowie, John
Format: Journal Article
Published: American Chemical Society 2009
Subjects:
NEGATIVE-IONS
CORRELATED MOLECULAR CALCULATIONS
SPECTRA
C3N+
RHOMBOIDAL SIC3
GAUSSIAN-BASIS SETS
SMALL CARBON CLUSTERS
INTERSTELLAR
AB-INITIO
GAS-PHASE
Online Access:http://hdl.handle.net/20.500.11937/34297

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