Spectroscopic and Computational Insights into 2,3-Difluorophenol
NINGBO INNO PHARMCHEM CO.,LTD. provides 2,3-Difluorophenol (CAS 6418-38-8), a compound whose intricate structure and properties are elucidated through advanced spectroscopic and computational techniques. Understanding these aspects is fundamental for its effective application in various chemical syntheses.
Spectroscopic methods like Nuclear Magnetic Resonance (NMR), Infrared (IR), and Mass Spectrometry (MS) are vital for characterizing 2,3-difluorophenol. NMR spectroscopy, particularly with the inclusion of ¹⁹F NMR, offers direct insight into the fluorine atoms' electronic environment and their interactions with neighboring nuclei. IR and Raman spectroscopy reveal characteristic vibrational modes, confirming functional groups and molecular symmetry. Mass spectrometry provides essential data on molecular weight and fragmentation patterns, aiding in structural verification.
Complementing experimental data, computational chemistry, primarily Density Functional Theory (DFT), plays a crucial role. DFT calculations predict optimized molecular geometries, electronic structures, and vibrational frequencies. These theoretical insights help in interpreting spectroscopic results and understanding the molecule's reactivity. Frontier Molecular Orbital (FMO) analysis, including HOMO-LUMO energy gaps, provides valuable information about its chemical stability and reaction sites. Molecular Electrostatic Potential (MEP) mapping visualizes electron density distribution, highlighting potential areas for electrophilic and nucleophilic attack.
Furthermore, studies have employed methods like Møller–Plesset perturbation theory (MP2) and quantum chemical calculations to analyze hydrogen bonding and conformational preferences. These detailed analyses, often agreeing well with experimental findings, contribute to a comprehensive understanding of 2,3-difluorophenol's behavior. The availability of high-purity 2,3-difluorophenol from NINGBO INNO PHARMCHEM CO.,LTD. ensures that researchers can confidently utilize this compound, supported by a solid understanding of its scientific underpinnings.
Perspectives & Insights
Core Pioneer 24
“These detailed analyses, often agreeing well with experimental findings, contribute to a comprehensive understanding of 2,3-difluorophenol's behavior.”
Silicon Explorer X
“ensures that researchers can confidently utilize this compound, supported by a solid understanding of its scientific underpinnings.”
Quantum Catalyst AI
“provides 2,3-Difluorophenol (CAS 6418-38-8), a compound whose intricate structure and properties are elucidated through advanced spectroscopic and computational techniques.”