Rotational Spectrum and Conformational Analysis of N-Methyl-2-Aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters
| Autor: | Assimo Maris, Valentina Parravicini, Camilla Calabrese, Luca Evangelisti, Anna Piras, Sonia Melandri |
|---|---|
| Přispěvatelé: | AFORM - AREA FORMAZIONE E DOTTORATO, ARAG - AREA FINANZA E PARTECIPATE, DIPARTIMENTO DI CHIMICA 'GIACOMO CIAMICIAN', Da definire, AREA MIN. 03 - Scienze chimiche, Calabrese, Camilla, Maris, Assimo, Evangelisti, Luca, Piras, Anna, Parravicini, Valentina, Melandri, Sonia |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Adrenergic neurotransmitter
molecular structure 02 engineering and technology 2-Aminoalcohol rotational spectroscopy quantum chemical calculations atom in molecules theory hydrogen bond N-methyl-2-aminoethanol 1 2-aminoalcohols adrenergic neurotransmitters 010402 general chemistry 01 natural sciences Spectral line lcsh:Chemistry Atom Molecule 2-Aminoalcohols Isotopologue Quantum chemical calculation Original Research Adrenergic neurotransmitters Hydrogen bond Chemistry Chemistry (all) General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Characterization (materials science) CHIM/02 Chimica fisica Atom in molecules theory Molecular structure Quantum chemical calculations Rotational spectroscopy lcsh:QD1-999 Chemical physics Intramolecular force 1 2-aminoalcohols 0210 nano-technology |
| Zdroj: | Frontiers in Chemistry, Vol 6 (2018) Frontiers in Chemistry Calabrese, Camilla ; Maris, Assimo ; Evangelisti, Luca ; Piras, Anna ; Parravicini, Valentina ; Melandri, Sonia (2018) Rotational Spectrum and Conformational Analysis of N-Methyl-2-Aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters. Frontiers in Chemistry, 6 . |
| ISSN: | 2296-2646 |
| DOI: | 10.3389/fchem.2018.00025/full |
| Popis: | none 6 no We describe an experimental and quantum chemical study for the accurate determination of the conformational space of small molecular systems governed by intramolecular non-covalent interactions. The model systems investigated belong to the biological relevant aminoalcohol's family, and include 2-aminophenylethanol, 2-methylaminophenylethanol, noradrenaline, adrenaline 2-aminoethanol and N-methyl-2-aminoethanol. For the latter molecule, the rotational spectrum in the 6-18 and 59.6-74.4 GHz ranges was recorded in the isolated conditions of a free jet expansion. Based on the analysis of the rotational spectra, two different conformational species and 11 isotopologues were observed and their spectroscopic constants, including 14N-nuclear hyperfine coupling constants and methyl internal rotation barriers, were determined. From the experimental data a structural determination was obtained, which was also used to benchmark accurate quantum chemical calculations on the whole conformational space. Atom in molecules and non-covalent interactions theories allowed the characterization of the position of the intramolecular non-covalent interactions and the energies involved, highlighting the subtle balance responsible of the stabilization of all the molecular systems. none Calabrese, Camilla; Maris, Assimo; Evangelisti, Luca; Piras, Anna; Parravicini, Valentina; Melandri, Sonia* Calabrese, Camilla; Maris, Assimo; Evangelisti, Luca; Piras, Anna; Parravicini, Valentina; Melandri, Sonia* |
| Databáze: | OpenAIRE |
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