Theoretical calculations on C30H12 bowl-shaped hydrocarbons: NMR shielding constants, stability, and aromaticity
نویسندگان
چکیده
Ž . ABSTRACT: Density Functional Theory DFT calculations at the B3LYPr631G level have been performed on four bowl-shaped polyaromatic Ž . Ž . Ž . hydrocarbons of C H molecular formula 1]4 showing C 1 , C 2 and 4 , 30 12 3 2 v Ž . and C 3 symmetries. The geometrical and electronic properties of the 2 h compounds studied have been analyzed to explain their relative stability. NMR chemical shifts parameters for the atoms and Nucleus Independent Chemical Ž . 13 Shifts NICSs for the rings were calculated using the GIAO method. The C and H chemical shifts calculated are in very good agreement with the experimental data. Q 1999 John Wiley & Sons, Inc. J Comput Chem 20: 1412]1421, 1999
منابع مشابه
Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations
Abstractl Density functional theory (DFT) was used to investigate the effects of intra-moecular interactions and implicit water molecules on the relative stability and the NMR shielding tensors of hallucinogenic harmine in the monomeric and dimeric states. Results represented that the relative stability and the NMR shielding tensors are dependent on the resonance interactions and chemical envir...
متن کاملA theoretical study about Substituted effect in current ring and aromaticity with NICS index in nano carrier Xylometazoline drug
Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure...
متن کاملTheoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline
The physical and chemical properties of Pyrazole and Pyrazoline molecules were theoreticallystudied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G andB3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effect of threesolvents with different dielectric constants on Pyrazole and Pyrazoline molecules in aspect energyinteraction between...
متن کاملStability and aromaticity of the cyclopenta-fused pyrene congeners.
The aromaticity of all possible cyclopenta-fused pyrene congeners has been investigated at various levels of theory. On the basis of the calculated resonance energies and magnetic properties (delta(1)H data, magnetic susceptibility anisotropies, and NICS values), the overall aromaticity of these compounds is found to decrease gradually with increasing number of externally fused five-membered ri...
متن کاملModeling Investigation of Dielectric Constant Effect on NMR and IR Properties of C48 as a Single Walled Carbon Nanotube
A cluster model for active site of nanotube (C48) was presented and investigated the geometricstructure and thermochemical parameters. Quantum-mechanical calculations were performed at theHF / 510-30, 6-310, 6-3 IG• and 6-310" levels of theory in the gas phase and three solvents atfour temperatures. Also, nuclear shielding parameters of the active site of nanotube have been takeninto account us...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Journal of Computational Chemistry
دوره 20 شماره
صفحات -
تاریخ انتشار 1999