In the intricate world of chemical research, understanding the fundamental properties and reactivity of molecules is key to unlocking their full potential. 2-Chloroquinoline, identified by CAS number 612-62-4, is no exception. Modern computational chemistry, employing techniques such as Density Functional Theory (DFT) and Nuclear Magnetic Resonance (NMR) spectroscopy, provides powerful tools for dissecting the behavior of this important chemical intermediate.

DFT calculations are instrumental in predicting the electronic structure and molecular geometry of 2-chloroquinoline. By optimizing its structure, computational chemists can determine precise bond lengths and angles, offering a clear picture of how the chlorine atom and the nitrogen in the quinoline ring influence the molecule's overall shape. Crucially, DFT methods allow for the investigation of frontier molecular orbitals (FMOs), namely the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). The HOMO-LUMO energy gap, a predictor of a molecule's stability and reactivity, can be accurately calculated. For 2-chloroquinoline, these calculations help elucidate its susceptibility to various chemical reactions.

Complementing these insights are analyses of the Molecular Electrostatic Potential (MEP). MEP maps visually represent the charge distribution on the molecule's surface, identifying regions that are electron-rich (negative potential) and electron-deficient (positive potential). This information is invaluable for predicting how 2-chloroquinoline will interact with other molecules, pinpointing likely sites for electrophilic or nucleophilic attack, and guiding the design of new synthetic routes.

NMR spectroscopy, both experimental and computationally predicted, is another critical technique. By calculating ¹H and ¹³C NMR chemical shifts using methods like the Gauge-Including Atomic Orbital (GIAO), researchers can assign signals in experimental spectra, confirming the identity and purity of synthesized 2-chloroquinoline derivatives. The correlation between theoretical predictions and experimental data provides robust validation of structural assignments, which is essential for reliable chemical research.

Furthermore, understanding the fragmentation patterns of 2-chloroquinoline through mass spectrometry, often aided by theoretical fragmentation studies, helps in its identification and structural elucidation. These computational approaches are not merely academic exercises; they directly inform the efficient synthesis and application of 2-chloroquinoline. For researchers looking to procure this compound for their studies, NINGBO INNO PHARMCHEM CO.,LTD. provides access to high-quality 2-chloroquinoline, enabling advanced chemical investigations.

In conclusion, the synergy between experimental observation and computational prediction provides a comprehensive understanding of 2-chloroquinoline, paving the way for its continued exploitation in diverse fields of chemistry.