The shape of ibuprofen in the gas phase.
نویسندگان
چکیده
Ibuprofen's pain-relieving properties arise from its ability to physically block the active site of an enzyme, thus making its structural and conformational properties highly interesting. We here present a conformer-selective high-resolution broadband rotational spectroscopy study of gas-phase ibuprofen. The interpretation of the spectroscopic results is supported by quantum-chemical calculations. We identify four low-energy conformers that differ in the structural arrangement of the isobutyl moiety with respect to the remainder of the molecule. While the isobutyl group shows high structural flexibility - resulting in distinct low-energy conformers - the propanoic acid group favors a stable arrangement.
منابع مشابه
Amoco CD commercial polypropylene catalyst tailor-made for the Amoco-Chisso gas phase process
The commercial profile of the Amoco CD MgCl2 supported polypropylene catalyst is presented. The development, the unique method of preparation/production, with emphasis on particle morphology, and the parameters affecting particle size (PS), particle size distribution (PSD), and particle shape are discussed in detail. The outstanding performance of the catalyst, tailoredmade for the Amoco-Chisso...
متن کاملAn Investigation of Oil Spreading Coefficient in Carbonated Water+ Gas + Oil System: an Experimental Study in an Iranian Asphaltenic Oil Reservoir
To provide supplementary oil recovery after the primary and secondary processes, enhanced oil recovery (EOR) techniques are introduced. Carbonated water injection (CWI) as an EOR method can improve sweep efficiency and the risk of gas leakage. On the other hand, the interfacial tension (IFT) is one of the key factors which can affect fluid displacement during the process of CWI greatly. Therefo...
متن کاملDesign of Agglomerated Crystals of Ibuprofen During Crystallization: Influence of Surfactant
Objective(s) Ibuprofen is a problematic drug in tableting, and dissolution due to its poor solubility, hydrophobicity, and tendency to stick to surface. Because of the bad compaction behavior ibuprofen has to be granulated usually before tableting. However, it would be more satisfactory to obtain directly during the crystallization step crystalline particles that can be directly compressed and...
متن کاملNumerical Study of Curved-Shape Channel Effect on Performance and Distribution of Species in a Proton-Exchange Membrane Fuel Cell: Novel Structure
In this paper, a three-dimensional, single-phase proton-exchange membrane fuel cell (PEMFC) is studied numerically. Finite volume method was used for solving the governing equations and, consequently, the numerical results were validated by comparing them with experimental data, which showed good agreement. The main objective of this work is to investigate the effect of a novel gas channel shap...
متن کاملGyration Radius and Energy Study at Different Temperatures for Acetylcholine Receptor Protein in Gas Phase by Monte Carlo, Molecular and Langevin Dynamics Simulations
The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...
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:
- Physical chemistry chemical physics : PCCP
دوره 17 6 شماره
صفحات -
تاریخ انتشار 2015