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6944403 
Journal Article 
6 pi, 8 pi and 10 pi Six Membered Sulfur Nitrogen Compounds: A Comparative Study with Organic Analogues 
De, S; Sadik, MNK; Liya, S; , 
2019 
ChemistrySelect
ISSN: 2365-6549 
WILEY-V C H VERLAG GMBH 
WEINHEIM 
4 
30 
8807-8814 
English 
WOS:000480775500011 
Benzene has played an important role in the development of the ideas concerning ' aromaticity ', as much as that benzene and its derivatives are the best examples of aromatic compounds. Although the inorganic aromatic compounds have been found to obey Huckel 4n+2 pi electron rule, they often possess a different number of pi e as compared to their organic analogues. One such system is cyclic compounds of S3N3, where 10 pi aromatic S3N3- and 8 pi S3N3+ are known, but interestingly, a 6 pi benzene-analogue of the sulfur-nitrogen compound is not reported. Hence as a case study, we have undertaken an extensive theoretical investigation of the electronic structure of 6 pi, 8 pi and 10 pi electrons cyclic S3N33+, S3N3+ and S3N3-, based on the Energy Decomposition Analysis (EDA). We have also compared the results with isoelectronic classical C6H6, C6H62- and C6H64-. Our results indicated that the pi-contribution increases and the sigma-contribution decreases, while the contribution from the orbital interaction energy remains nearly similar upon addition of pi electrons to C6H6 and S3N33+. However, the major decrease in the interaction energy is caused by the drastic reduction of the electrostatic component in C6H64- and S3N33+, which can be correlated to the instability of these molecules. Thus, aromatic binary compounds of sulfur and nitrogen are commonly pi-electron rich, while their aromatic hydrocarbon analogues are pi-electron precise.