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Updated: Jul 5, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab initio AIM study
Ivan S Bushmarinov1, Mikhail Yu Antipin, Vnira R Akhmetova
1A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Vavilov Str., 28, Moscow, Russia.
Abstract:
The energy of stereoelectronic interactions in N-C-S and N-N-C systems in tetrahydro[1,3,4]thiadiazolo[3,4- c][1,3,4]thiadiazole was estimated by means of R. W. Bader's quantum theory of "atoms in molecules" (AIM) and natural bond orbital analysis (NBO). The results were compared with those obtained by analysis of rho( r) derived from high-resolution X-ray diffraction data. The analysis of the data obtained allowed one to find a correlation between geometric characteristics of the stereoelectronic interactions, NBO mixing energies and the AIM properties of atoms. Significant variations of nitrogen atom atomic basin populations in different conformers were explained by sterical interactions between their electron lone pairs.
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