(2-Chloroethyl)benzene, identified by CAS number 622-24-2, is more than just a chemical intermediate; it's a molecule whose properties are being unraveled through sophisticated computational chemistry techniques. NINGBO INNO PHARMCHEM CO.,LTD. is at the forefront of utilizing these advanced methods to understand such compounds better, paving the way for innovative applications.

At the heart of this exploration lies Density Functional Theory (DFT). By employing DFT with specific basis sets like B3LYP/6-311++G(d,p), researchers can accurately predict molecular geometries, vibrational frequencies, and electronic properties. The optimization of (2-Chloroethyl)benzene’s structure reveals detailed bond lengths and angles, essential for understanding its stability and reactivity. This theoretical framework is complemented by experimental data, ensuring a high degree of correlation between predicted and observed characteristics.

Further computational tools provide deeper insights into molecular interactions and potential reaction sites. Molecular Electrostatic Potential (MEP) mapping highlights areas of positive and negative charge distribution, indicating likely sites for electrophilic and nucleophilic attacks. Similarly, Electron Localization Function (ELF) analysis elucidates the degree of electron localization, critical for understanding chemical bonding and reactivity. The Reduced Density Gradient (RDG) analysis helps visualize non-covalent interactions, such as weak hydrogen bonds or van der Waals forces, which play a significant role in molecular assembly and function.

The study of (2-Chloroethyl)benzene through these computational lenses is not merely academic; it directly informs its practical applications. Understanding its electronic structure, including frontier molecular orbitals (HOMO-LUMO gap), helps predict its reactivity and stability. Furthermore, analyses of its non-linear optical (NLO) properties, while found to be modest for this specific molecule, contribute to the broader understanding of structure-property relationships in organic compounds. This detailed molecular profiling is invaluable for researchers aiming to harness the potential of (2-Chloroethyl)benzene in diverse chemical processes and material science innovations.