Isodesmic Reactions
Mostrando 1-3 de 3 artigos, teses e dissertações.
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1. Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives
Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociati
Quím. Nova. Publicado em: 2014
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2. The use of computational chemistry in the studies of chemical processes involved in electrospray ionization / A utilização da química computacional em processos químicos relacionados à ionização por electrospray
In recent decades, the development of atmospheric ionization techniques improved mass spectrometry, principally for characterization and structural elucidation of high-molecular weight compounds. The development of spray ionization was responsible for the spread of applications and studies of mass spectrometry, where the electrospray ionization is the most v
Publicado em: 2009
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3. Computational Study of [2.2]cyclophanes / Estudo computacional de [2.2]ciclofanos
Neste trabalho foram estudados computacionalmente os [2.2]ciclofanos ([2.2]paraciclofano (1), anti-[2.2]metaciclofano (2a), sin-[2.2]metaciclofano (2b) e [2.2]metaparaciclofano (3)), que são os [2n]ciclofanos mais simples, contendo dois anéis fenílicos conectados por duas pontes etilênicas. Os ciclofanos têm apresentado inúmeras aplicações importante
Publicado em: 2006