A. Reisi-Vanani
Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran.
[ 1 ] - Evaluation of the Aromaticity of a Non-Planar Carbon Nano-Structure by Nucleus-Independent Chemical Shift Criterion: Aromaticity of the Nitrogen- Doped Corannulene
Substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G(d) level of theory. Calculations of the nucleus-independent chemical shift (NICS) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with N at B3LYP/6-31G(d) level of theory. Re...
[ 2 ] - بررسی خصلت آروماتیکی برخی نانوساختارهای کربنی پلی‌سیکلی کاسه‌ای شکل
در دودهه ی اخیر، شاخص جابجایی شیمیایی مستقل هسته ای (NICS) در بسیاری از مقالات برای سنجش میزان آروماتیسیته ترکیبات آلی و معدنی استفاده شده است. در این پژوهش خصلت آروماتیکی، غیرآروماتیکی و ضدآروماتیکی در حلقههای مختلف نانوساختارهای کاسهایشکل کورونن[1] (C24H12)، کورانولن[2] (C20H10)، سومانن[3] (C21H12) و سیرکیومتریندن[4] (C36H12) که زیرساختهای فولرن (C60) می باشند، با استفاده از این شاخص بر...
[ 3 ] - Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; A Theoretical Study
In this study, the effect of the secondary structure of the protein on the acid strength of three structures of random (R), alpha helix (α) and beta sheet (b) were investigated theoretically. These structures are related to the cationic amino acids of histidine and lysine in the polypeptide chain of eight-glycine residue. Computational methods at the HF, B3LYP, X3LYP and M05-2X levels in t...
[ 4 ] - An application of geometrical isometries in non-planar molecules
In this paper we introduce a novel methodology to transmit the origin to the center of a polygon in a molecule structure such that the special axis be perpendicular to the plane containing the polygon. The mathematical calculation are described completely and the algorithm will be showed as a computer program.
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