Selvakumari, S.; Venkataraju, C.; Muthu, S.; Irfan, Ahmad; Shanthi, D. published an article in Journal of the Indian Chemical Society. The title of the article was 《Donor acceptor groups effect, polar protic solvents influence on electronic properties and reactivity of 2-Chloropyridine-4-carboxylic acid》.Synthetic Route of C6H4ClNO2 The author mentioned the following in the article:
The computational reckoning of 2-Chloropyridine-4-carboxylic acid (2CP4CA) was accomplished employing DFT/B3LYP with the root set as 6-311++G(d, p). The impact of polar protic solvents which are eco-friendly solvents (water, methanol, ethanol, 1-propanol) on 2CP4CA were analyzed. To examine the solvent effect, vibrational investigations and NLO reports of 2CP4CA in dissimilar solvents were executed. Geometrical properties were also established in gas phase for 2CP4CA. Exercising VEDA program, the entire vibrational assignment was accomplished. Donor-acceptor exchanges were ascertained utilizing NBO scrutiny technique. Thermodn. properties of 2CP4CA were analyzed at different temperatures By applying TD – DFT approach, theoretic UV-Vis absorption spectrum was procured in different solvents. In order to evaluate the complete electron concentration and sensitive spots of 2CP4CA, MEP coupled with FMO analyzes were employed. HOMO along with LUMO orbitals and energy band gap were acquired for 2CP4CA employing dissimilar polar protic solvents. Addnl., ELF, LOL and charge transfer studies were also executed. RDG anal. has been exercised for revealing non-covalent interactions. In the experiment, the researchers used 2-Chloroisonicotinic acid(cas: 6313-54-8Synthetic Route of C6H4ClNO2)
2-Chloroisonicotinic acid(cas: 6313-54-8) belongs to pyridine. Pyridine, its benzo and pyridine-based compounds play diverse roles in organic chemistry. As ligands, solvents, and catalysts they facilitate reactions; thus descriptions of these new ligands and their applications abound each year.Synthetic Route of C6H4ClNO2
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics