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6928112 
Journal Article 
Substitution Effect in NICS Values in Tropylium Ion Derivatives: An Ab Initio Study 
Moradi, S; Farahani, Z; Madadi, A; Dashtestani, F; Alimadadi, B; Khorrami, SA; , 
2009 
1 
Phosphorus, Sulfur, and Silicon and the Related Elements
ISSN: 1042-6507
EISSN: 1563-5325 
TAYLOR & FRANCIS LTD 
ABINGDON 
2733-2738 
WOS:000277690200026 
Hartree-Fock (HF) and hybrid density functional theory (B3LYP) calculations were performed on tropylium ion and 19 of its mono-and diheteroatomic derivatives. The aromaticity in this class of compounds is evaluated based on the nucleus independent chemical shift (NICS) values. The NICS values are calculated at the center of the rings NICS (0) and at 1 angstrom above the molecular plane NICS (1). The geometry optimization and NICS calculations were carried out at the HF/6-311+G** and at the B3LYP/6-311+G (2d, p) density functional level, respectively. These calculations in the effects of heteroatoms such as N, B, P, and Si are considered on aromaticity, molecular properties, NICS values, and structural parameters.