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Literature DB >> 18461916

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, Guzel R Nadyrgulova, Konstantin A Lyssenko.

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.

Entities: Chemical

Year: 2008 PMID： 18461916 DOI： 10.1021/jp800384k

Source DB: PubMed Journal: J Phys Chem A ISSN： 1089-5639 Impact factor: 2.781

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Cited

3 in total

1. Multicomponent reactions of amines with aldehydes and H(2)S as efficient route to heterocycles and thioaza macrocycles.

Authors: V R Akhmetova; G R Khabibullina; E B Rakhimova; R A Vagapov; R R Khairullina; Z T Niatshina; N N Murzakova
Journal: Mol Divers Date: 2010-04-04 Impact factor: 2.943

2. High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC₁₀H₆)SS(C₁₀H₆SPh-8')-1' with the QTAIM approach: evidence for S₄ σ(4c-6e) at the naphthalene peri-positions.

Authors: Yutaka Tsubomoto; Satoko Hayashi; Waro Nakanishi; Lucy K Mapp; Simon J Coles
Journal: RSC Adv Date: 2018-03-05 Impact factor: 4.036

3. Behaviour of the XH--π and YX--π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations.

Authors: Satoko Hayashi; Yuji Sugibayashi; Waro Nakanishi
Journal: RSC Adv Date: 2018-05-03 Impact factor: 4.036

3 in total

Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab initio AIM study.

1. Multicomponent reactions of amines with aldehydes and H(2)S as efficient route to heterocycles and thioaza macrocycles.

2. High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC10H6)SS(C10H6SPh-8')-1' with the QTAIM approach: evidence for S4 σ(4c-6e) at the naphthalene peri-positions.

3. Behaviour of the XH-*-π and YX-*-π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations.

2. High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC₁₀H₆)SS(C₁₀H₆SPh-8')-1' with the QTAIM approach: evidence for S₄ σ(4c-6e) at the naphthalene peri-positions.

3. Behaviour of the XH--π and YX--π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations.