CH acidity comparative CNDO/2 and NDDO calculations on the reactivity of azabenzenes
✍ Scribed by P. Birner; H.-J. Köhler; C. Weiss
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 298 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
It is shown that in contradiction to results obtained with the CND0/2 method the NDDO method is successful in accounting for the effect of nitrogen lone pairs on the stability of n-delocalized and a-localized carbanions derived from various azabenzenes.
📜 SIMILAR VOLUMES
The ionized states of [CO~(~~-C~H,)~(CO)~] and [Co,($-C,H,),(NO),] are investigated by a CI method which allows for electron reorganization, positive hole localization, and includes part of the correlation energy. Qualitative bonding schemes and the photoelectron spectra are discussed in terms of th
## Abstract The NHċbondX (X = N,O,S) intramolecular hydrogen bond in the series of 2(2′‐heteroaryl)pyrroles and their trifluoroacetyl derivatives is examined by the ^1^H, ^13^C, ^15^N spectroscopy and density functional theory (DFT) calculations. The influence of the hydrogen bond on coupling and
## Abstract The reactivity of the 1__H__‐pyrazino[2,3‐__c__][1,2,6]thiadiazine 2,2‐dioxide system, structurally related to pteridine, was studied, and a number of novel derivatives were synthesized. The chemical behaviors of these two related fused polyaza systems were compared.