Theoretical studies on dimerization vs. microhydration of carboxylic acids

详细信息    查看全文

• 作者：Parvathi Krishnakumar ; Dilip Kumar Maity ; ^{dkmaity@barc.gov.in}
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：185-194
• 全文大小：2024 K
• 卷排序：1099

文摘

In presence of sufficient number of water molecules, dimeric structures of carboxylic acid break down. Breaking of dimeric structures is examined by calculating free energy at low temperature (100 K) and pressure (μTorr). Physical origin of molecular interactions between solvent water and solute acid molecules has been explored. Calculations are carried out at dispersion corrected DFT, MP2 and CCSD(T) level of theory.