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ISSN 1998-9539

Molecular structure of 2,3-dicyano-5,7,7-trimethyl- 6,7-dihydro-1H-1,4-diazepine - precursor of pH-sensitive porphyrazinoids

Ivan A. Skvortsov,a Alina M. Fazlyeva,a Nikolay V. Somov,b and Pavel A. Stuzhina@

 

aResearch Institute of Macroheterocycles, Ivanovo State University of Chemistry and Technology (ISUCT), 153000 Ivanovo, Russia.

 

bLobachevsky State University, Nizhnij Novgorod, RF-603950, Russia. 

@Corresponding author E-mail: stuzhin@isuct.ru

 

DOI 10.6060/mhc210750s

 

Molecular structure of 2,3-dicyano-5,7,7-trimethyl-6,7-dihydro-1H-1,4-diazepine, which was recently used as precursor for pH-sensitive porphyrazine fluorophors (New J. Chem. 2020, DOI: 10.1039/d0nj04388e) was determined by single crystal X-ray diffraction analysis. The obtained structural data confirm the conclusions made based on spectral study and quantum-chemical modelling and evidence that -N= and -NH- groups present in 6,7-dihydro-1H-1,4-diazepine ring can be considered as pyridine- and pyrrole-type nitrogens, and the electronic lone pair of the latter in involved in formation of quasi-aromatic conjugated heterocyclic system.

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