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Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
(Springer, 2015)
In this paper, we investigate the nature of the
carbonyl and the intraring C–C, C–N, C–O, N–N, O–O and
N–O bonds of cyclopropanone and the following cyclopropanone
derivatives: aziridine-2-one (1); oxirane-2-one
(2); ...
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
(Springer, 2015)
In the current work, the complexes formed between triplet vinyl nitrene (3CH2CHN) and some Lewis acids YA (LiH, LiF, BeH2, BeF2, BH3, BF3, ClH, ClF, HCl, HF) have been investigated through calculations of the electronic ...
What is the enthalpy of formation of pyrazine-2-carboxylic acid?
(Elsevier, 2016)
There are two contemporary conflicting, indeed, incompatible determinations of measurements of the
enthalpies of combustion and of formation of pyrazine-2-carboxylic acid in the literature,
( 2268.0 ± 0.9 and 271.2 ± ...
Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
(Canadian Science Publishing, 2015)
A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of
cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated ...
A theoretical study of the strong interactions between carbón dioxide and OH+ and NH2+ products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respectively
(Springer, 2016)
In this work, we investigate the nature of the O–
O and O–N interactions in protonated 1,2-dioxirane-3-one
derivatives and protonated 1,2-oxaziridine-3-one derivatives,
respectively. The quantum theory of atoms in
molecules ...